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

• ChemBase编号: 641211
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1c(C)nn(c1C)CC)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-5-25-10-7-16-18(22-13-21-16)20(25)8-11-24(12-9-20)19(27)17-14(3)23-26(6-2)15(17)4/h13H,5-12H2,1-4H3,(H,21,22)
• InChIKey: LQEHBKDSSYXVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(1-ethyl-3,5-dimethyl-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: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5140315
• LogD (pH = 7.4): -0.042448487
• Log P: 0.41726214
• 摩尔折射率: 118.9052 cm^3
• 极化性: 40.080536 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: 0.96
• LOG S: -2.72
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3