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

• ChemBase编号: 348422
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCCC)CC1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cc(nn1C)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-4-5-9-26-10-6-16-18(22-14-21-16)20(26)7-11-25(12-8-20)19(27)17-13-15(2)23-24(17)3/h13-14H,4-12H2,1-3H3,(H,21,22)
• InChIKey: MNCKGZHAWQAYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-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-butyl-1'-(2,5-dimethylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-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: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6801014
• LogD (pH = 7.4): -0.11395571
• Log P: 0.747985
• 摩尔折射率: 118.0094 cm^3
• 极化性: 40.159485 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.25
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4