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

• ChemBase编号: 412378
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1(c(c(cn1)C(NC(=O)/C=C/c1sccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)/C=C/c1cccs1
• InChI: InChI=1S/C18H18N4OS/c1-13(21-18(23)9-8-15-6-5-11-24-15)16-12-20-22(14(16)2)17-7-3-4-10-19-17/h3-13H,1-2H3,(H,21,23)/b9-8+
• InChIKey: UXMSXFAKXUOELJ-CMDGGOBGSA-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-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.130564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.268787
• LogD (pH = 7.4): 3.2689126
• Log P: 3.2689142
• 摩尔折射率: 97.3681 cm^3
• 极化性: 36.093098 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.55
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5