N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 574203
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1(c(cc(n1)C)CNC(=O)CCc1ccncc1)C
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CCc1ccncc1
• InChI: InChI=1S/C14H18N4O/c1-11-9-13(18(2)17-11)10-16-14(19)4-3-12-5-7-15-8-6-12/h5-9H,3-4,10H2,1-2H3,(H,16,19)
• InChIKey: PXYAOIOPRRXZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.103032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3409147
• LogD (pH = 7.4): 0.4565766
• Log P: 0.45832828
• 摩尔折射率: 84.5136 cm^3
• 极化性: 27.925358 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -0.91
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5