1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 842630
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc3c(n(cn3)C)nc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-27-14-24-19-11-17(12-23-21(19)27)22(29)28-9-7-16(8-10-28)20-18(13-25-26-20)15-5-3-2-4-6-15/h2-6,11-14,16H,7-10H2,1H3,(H,25,26)
• InChIKey: QVJHNDHJJDOUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 3-methyl-6-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9951068
• LogD (pH = 7.4): 1.9956017
• Log P: 1.9956081
• 摩尔折射率: 112.0964 cm^3
• 极化性: 43.526287 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.01
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3