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

• ChemBase编号: 493198
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c(cc1)OC)OC)SCc1ncccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C20H23N5O3S/c1-25-18(23-24-20(25)29-13-15-6-4-5-10-21-15)9-11-22-19(26)14-7-8-16(27-2)17(12-14)28-3/h4-8,10,12H,9,11,13H2,1-3H3,(H,22,26)
• InChIKey: PKBDCLWKMKMUNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 3,4-dimethoxy-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 3,4-dimethoxy-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: 14.712162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4771922
• LogD (pH = 7.4): 1.5007231
• Log P: 1.5010321
• 摩尔折射率: 113.9795 cm^3
• 极化性: 42.804447 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.15
• LOG S: -5.72
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7