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

• ChemBase编号: 864684
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)C)SCc1ncccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C19H21N5OS/c1-14-6-8-15(9-7-14)18(25)21-12-10-17-22-23-19(24(17)2)26-13-16-5-3-4-11-20-16/h3-9,11H,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: SBTBQERDIVMNDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3059561
• LogD (pH = 7.4): 2.329487
• Log P: 2.329796
• 摩尔折射率: 106.0943 cm^3
• 极化性: 39.505737 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: 0.47
• LOG S: -6.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7