(2E)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 740117
• 分子式: C17H17N5OS2
• 平均质量: 371.47978
• 单一同位素质量: 371.08745219
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C17H17N5OS2/c1-22-15(11-19-16(23)8-7-14-6-4-10-24-14)20-21-17(22)25-12-13-5-2-3-9-18-13/h2-10H,11-12H2,1H3,(H,19,23)/b8-7+
• InChIKey: JJPJNJRXXPFBEU-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.726802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9736856
• LogD (pH = 7.4): 1.9971921
• Log P: 1.9975009
• 摩尔折射率: 102.9893 cm^3
• 极化性: 38.301907 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -5.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7