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

• ChemBase编号: 752600
• 分子式: C25H25N5OS
• 平均质量: 443.5639
• 单一同位素质量: 443.17798145
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)c1ccccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C25H25N5OS/c1-30-22(28-29-25(30)32-18-21-14-8-9-16-26-21)15-17-27-24(31)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,16,23H,15,17-18H2,1H3,(H,27,31)
• InChIKey: KITWXIMNCVQXMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.073738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4494905
• LogD (pH = 7.4): 3.4730213
• Log P: 3.4733303
• 摩尔折射率: 129.774 cm^3
• 极化性: 49.39411 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -7.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9