2-methyl-5-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase ID: 433929
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(c3cc(n[nH]3)C(C)C)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-12(2)17-11-18(24-23-17)14-6-8-25(9-7-14)20(26)15-4-5-16-19(10-15)22-13(3)21-16/h4-5,10-12,14H,6-9H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: WJQTZZYKZBWMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.202859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1898453
• LogD (pH = 7.4): 2.4677038
• Log P: 2.472874
• Molar Refractivity: 102.5014 cm^3
• Polarizability: 39.56548 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -3.27
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3