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

• ChemBase编号: 504506
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SCc1ncccc1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2sccc2C)nnc1SCc1ccccn1
• InChI: InChI=1S/C17H19N5OS2/c1-12-7-10-24-15(12)16(23)19-9-6-14-20-21-17(22(14)2)25-11-13-5-3-4-8-18-13/h3-5,7-8,10H,6,9,11H2,1-2H3,(H,19,23)
• InChIKey: PQNHPGRCGDSNOS-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 14.794031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2188377
• LogD (pH = 7.4): 2.2423685
• Log P: 2.2426775
• 摩尔折射率: 102.9842 cm^3
• 极化性: 38.19787 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: 0.14
• LOG S: -6.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7