1-{3-oxo-3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}piperidine-4-carboxamide

• ChemBase编号: 639455
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CCN1CCC(C(=O)N)CC1)C2)c1c[nH]nc1
• Canonical SMILES: NC(=O)C1CCN(CC1)CCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H25N7O2/c19-17(27)12-1-5-24(6-2-12)7-4-16(26)25-8-3-14-15(11-25)23-18(22-14)13-9-20-21-10-13/h9-10,12H,1-8,11H2,(H2,19,27)(H,20,21)(H,22,23)
• InChIKey: UOSZOMGZBUZDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{3-oxo-3-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}piperidine-4-carboxamide
• 别名: 1-{3-oxo-3-[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]propyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.116956
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.756776
• LogD (pH = 7.4): -3.1135929
• Log P: -1.4406395
• 摩尔折射率: 111.7235 cm^3
• 极化性: 38.831413 Å^3
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.58
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 5