1-[1'-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 415450
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C21H30N6O2/c1-4-6-15-13-17(25(3)24-15)20(29)26-11-8-21(9-12-26)19-16(22-14-23-19)7-10-27(21)18(28)5-2/h13-14H,4-12H2,1-3H3,(H,22,23)
• InChIKey: TWRBVDKXAPMMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2-methyl-5-propylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04197638
• LogD (pH = 7.4): 0.48452523
• Log P: 0.4966207
• 摩尔折射率: 122.2618 cm^3
• 极化性: 41.785786 Å^3
• 极化表面积: 87.12 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: -0.04
• LOG S: -3.38
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4