5-methyl-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 440438
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SCc1ncccc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C16H17N5OS2/c1-11-6-7-13(24-11)15(22)18-9-14-19-20-16(21(14)2)23-10-12-5-3-4-8-17-12/h3-8H,9-10H2,1-2H3,(H,18,22)
• InChIKey: FVZNDWZTDPGUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.395671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1142893
• LogD (pH = 7.4): 2.1377954
• Log P: 2.1381042
• 摩尔折射率: 98.2999 cm^3
• 极化性: 36.366287 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -5.94
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6