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

• ChemBase编号: 656730
• 分子式: C20H22ClN5OS
• 平均质量: 415.93958
• 单一同位素质量: 415.12335903
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cl)ccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C20H22ClN5OS/c1-14(2)12-26-18(11-23-19(27)16-4-3-5-17(21)10-16)24-25-20(26)28-13-15-6-8-22-9-7-15/h3-10,14H,11-13H2,1-2H3,(H,23,27)
• InChIKey: VQLUARWBNYDDCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4418857
• LogD (pH = 7.4): 3.5521345
• Log P: 3.553794
• 摩尔折射率: 115.3265 cm^3
• 极化性: 43.301365 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.17
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7