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

• ChemBase编号: 441893
• 分子式: C18H19N5OS2
• 平均质量: 385.50636
• 单一同位素质量: 385.10310225
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1sccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C18H19N5OS2/c1-23-16(9-11-20-17(24)8-7-15-6-4-12-25-15)21-22-18(23)26-13-14-5-2-3-10-19-14/h2-8,10,12H,9,11,13H2,1H3,(H,20,24)/b8-7+
• InChIKey: QZRQSNXKRKXAHI-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.005316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2106733
• LogD (pH = 7.4): 2.2342045
• Log P: 2.2345135
• 摩尔折射率: 107.6887 cm^3
• 极化性: 40.139782 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -6.52
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8