1'-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 446742
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC(C)C)CC2)c(nn(c1)C)C
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cn(nc1C)C)nc[nH]2)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)11-26-8-5-17-18(22-13-21-17)20(26)6-9-25(10-7-20)19(27)16-12-24(4)23-15(16)3/h12-14H,5-11H2,1-4H3,(H,21,22)
• InChIKey: MNNFUDLWEJJUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7404997
• LogD (pH = 7.4): -0.17191973
• Log P: 0.74838805
• 摩尔折射率: 118.0025 cm^3
• 极化性: 40.15804 Å^3
• 极化表面积: 70.05 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: 0.85
• LOG S: -2.63
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3