1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 369682
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(C(=O)N2C[C@@H](O[C@@H](C2)C)C)n[nH]1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-12-9-23(10-13(2)26-12)19(25)17-8-15(21-22-17)11-24-14(3)20-16-6-4-5-7-18(16)24/h4-8,12-13H,9-11H2,1-3H3,(H,21,22)/t12-,13+
• InChIKey: DHZZEDXJRLONOO-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-({5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2H-pyrazol-3-yl}methyl)-2-methyl-1,3-benzodiazole
• Synonyms: 1-[(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.475059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2002305
• LogD (pH = 7.4): 1.8283187
• Log P: 1.8533953
• Molar Refractivity: 98.8953 cm^3
• Polarizability: 38.421608 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -4.48
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3