2-methyl-1-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 824721
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C22H25N5O/c1-4-8-18-10-7-9-15(2)27(18)22(28)20-13-17(24-25-20)14-26-16(3)23-19-11-5-6-12-21(19)26/h4-7,9,11-13,15,18H,1,8,10,14H2,2-3H3,(H,24,25)/t15-,18-/m1/s1
• InChIKey: FPCKMQGPQOIIKH-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-1-({5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• Synonyms: 1-[(3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.437991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.726182
• LogD (pH = 7.4): 3.353959
• Log P: 3.379351
• Molar Refractivity: 112.0945 cm^3
• Polarizability: 42.782883 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -5.49
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5