1-{1'-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 680149
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(nn1C)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-13(2)16-11-17(24(4)23-16)19(28)25-9-6-20(7-10-25)18-15(21-12-22-18)5-8-26(20)14(3)27/h11-13H,5-10H2,1-4H3,(H,21,22)
• InChIKey: CDMMNLRYPHYJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-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'-(5-isopropyl-2-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(3-isopropyl-1-methyl-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: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56012815
• LogD (pH = 7.4): -0.11759289
• Log P: -0.10549752
• 摩尔折射率: 117.6084 cm^3
• 极化性: 39.95084 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: -0.76
• LOG S: -2.66
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2