(2E)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(pyridin-2-yl)prop-2-enamide

• ChemBase编号: 325619
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c(c(cn1)C(NC(=O)/C=C/c1ncccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)/C=C/c1ccccn1
• InChI: InChI=1S/C19H19N5O/c1-14(23-19(25)10-9-16-7-3-5-11-20-16)17-13-22-24(15(17)2)18-8-4-6-12-21-18/h3-14H,1-2H3,(H,23,25)/b10-9+
• InChIKey: LTSWCIFJDDJTCY-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(pyridin-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.022692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3341515
• LogD (pH = 7.4): 2.3715222
• Log P: 2.3720214
• 摩尔折射率: 97.8742 cm^3
• 极化性: 36.541836 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.24
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5