4-methyl-2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 437969
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cn(nc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-13(2)25-12-16(10-21-25)20(26)24-9-5-7-15(11-24)19-22-17-8-4-6-14(3)18(17)23-19/h4,6,8,10,12-13,15H,5,7,9,11H2,1-3H3,(H,22,23)
• InChIKey: YLFGYEDMZISRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4790936
• LogD (pH = 7.4): 2.8140292
• Log P: 2.820835
• Molar Refractivity: 113.0352 cm^3
• Polarizability: 39.571472 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.45
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3