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

• ChemBase编号: 717710
• 分子式: C27H26N6O2S
• 平均质量: 498.59934
• 单一同位素质量: 498.1837951
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C27H26N6O2S/c34-25-7-4-16-32(25)23-10-8-22(9-11-23)26(35)29-17-24-30-31-27(36-19-21-12-14-28-15-13-21)33(24)18-20-5-2-1-3-6-20/h1-3,5-6,8-15H,4,7,16-19H2,(H,29,35)
• InChIKey: WVNHZHNAFUZLMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6467922
• LogD (pH = 7.4): 2.757039
• Log P: 2.7586985
• 摩尔折射率: 142.2643 cm^3
• 极化性: 53.32578 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -6.29
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 9