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

• ChemBase编号: 510542
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(c(nn(c1C)C)C)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1c(C)nn(c1C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H28N6O2/c1-13-17(14(2)25(3)24-13)20(29)26-10-7-21(8-11-26)18-16(22-12-23-18)6-9-27(21)19(28)15-4-5-15/h12,15H,4-11H2,1-3H3,(H,22,23)
• InChIKey: FUPOQLCIGJKOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(trimethyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(trimethylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1,3,5-trimethyl-1H-pyrazol-4-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): -0.7447034
• LogD (pH = 7.4): -0.30176362
• Log P: -0.28966323
• 摩尔折射率: 121.0784 cm^3
• 极化性: 40.989937 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: -0.19
• LOG S: -3.24
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2