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

• ChemBase编号: 586173
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc(nn1C)C)nc[nH]2
• InChI: InChI=1S/C18H26N6O/c1-4-24-8-5-14-16(20-12-19-14)18(24)6-9-23(10-7-18)17(25)15-11-13(2)21-22(15)3/h11-12H,4-10H2,1-3H3,(H,19,20)
• InChIKey: HVAFIJNHXAQFIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.7132629
• Log P: -0.21910603
• 摩尔折射率: 108.8844 cm^3
• 极化性: 36.483654 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1999094

Provided by Chembridge

• Log P: -0.65
• LOG S: -2.45
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1