3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 449167
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c12c([nH]cn1)CCN(C(=O)CCc1c([nH]nc1C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H19N5O/c1-9-11(10(2)18-17-9)3-4-14(20)19-6-5-12-13(7-19)16-8-15-12/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: XIPLPVHYNLBVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7849834
• LogD (pH = 7.4): -0.2669639
• Log P: -0.2502491
• 摩尔折射率: 77.3535 cm^3
• 极化性: 28.610937 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.6
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3