N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 564120
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1(nccc1CCNC(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(CCc1cccnc1)NCCc1ccnn1C
• InChI: InChI=1S/C14H18N4O/c1-18-13(7-10-17-18)6-9-16-14(19)5-4-12-3-2-8-15-11-12/h2-3,7-8,10-11H,4-6,9H2,1H3,(H,16,19)
• InChIKey: JENKAHXEOPIHHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.33225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29488748
• LogD (pH = 7.4): 0.38559413
• Log P: 0.38691783
• 摩尔折射率: 84.7875 cm^3
• 极化性: 28.006556 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.3
• LOG S: -0.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6