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

• ChemBase编号: 767070
• 分子式: C19H23ClN6O2
• 平均质量: 402.87792
• 单一同位素质量: 402.15710169
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1n(ncc1Cl)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1c(Cl)cnn1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H23ClN6O2/c1-24-15(13(20)10-23-24)18(28)25-8-5-19(6-9-25)16-14(21-11-22-16)4-7-26(19)17(27)12-2-3-12/h10-12H,2-9H2,1H3,(H,21,22)
• InChIKey: CBALUGRCJQZEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(4-chloro-2-methylpyrazole-3-carbonyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-5-(cyclopropylcarbonyl)-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): -0.55110437
• LogD (pH = 7.4): -0.108643204
• Log P: -0.096548915
• 摩尔折射率: 116.0195 cm^3
• 极化性: 39.445354 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: -0.28
• LOG S: -3.21
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2