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

• ChemBase编号: 850210
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)C)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H26N6O2/c1-4-25-13(2)11-16(22-25)18(27)23-9-6-19(7-10-23)17-15(20-12-21-17)5-8-24(19)14(3)26/h11-12H,4-10H2,1-3H3,(H,20,21)
• InChIKey: LZOJXPMNBOIIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(1-ethyl-5-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91273165
• LogD (pH = 7.4): -0.47026584
• Log P: -0.45817134
• 摩尔折射率: 113.4643 cm^3
• 极化性: 38.12144 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: -1.11
• LOG S: -2.26
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2