5-cyclopropanecarbonyl-1'-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 547499
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cc(nn1C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H26N6O2/c1-13-11-16(24(2)23-13)19(28)25-9-6-20(7-10-25)17-15(21-12-22-17)5-8-26(20)18(27)14-3-4-14/h11-12,14H,3-10H2,1-2H3,(H,21,22)
• InChIKey: JUSULSRENPHHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2,5-dimethylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0238974
• LogD (pH = 7.4): -0.5813192
• Log P: -0.5692234
• 摩尔折射率: 115.8062 cm^3
• 极化性: 39.233837 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.21
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2