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

• ChemBase编号: 714485
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: n1(c(nnc1CCNC(=O)c1sc(cc1)C)SCc1ncccc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C17H19N5OS2/c1-12-6-7-14(25-12)16(23)19-10-8-15-20-21-17(22(15)2)24-11-13-5-3-4-9-18-13/h3-7,9H,8,10-11H2,1-2H3,(H,19,23)
• InChIKey: LBNMICHHIMNAGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -6.49

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.570666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.351277
• LogD (pH = 7.4): 2.3748078
• Log P: 2.3751168
• 摩尔折射率: 102.9993 cm^3
• 极化性: 38.201508 Å^3
• 极化表面积: 72.7 Å^2