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

• ChemBase编号: 524906
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(c(nn(c1C)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1c(C)nn(c1C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-5-16(27)26-9-6-15-18(22-12-21-15)20(26)7-10-25(11-8-20)19(28)17-13(2)23-24(4)14(17)3/h12H,5-11H2,1-4H3,(H,21,22)
• InChIKey: ALXWVEIOHJQYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(trimethyl-1H-pyrazole-4-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'-(trimethylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-propionyl-1'-[(1,3,5-trimethyl-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: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8239652
• LogD (pH = 7.4): -0.3810241
• Log P: -0.3689236
• 摩尔折射率: 118.3061 cm^3
• 极化性: 39.87408 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.29
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2