N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 429711
• 分子式: C20H22ClN5OS
• 平均质量: 415.93958
• 单一同位素质量: 415.12335903
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccccn2)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C20H22ClN5OS/c1-14(2)12-26-18(11-23-19(27)17-9-5-6-10-22-17)24-25-20(26)28-13-15-7-3-4-8-16(15)21/h3-10,14H,11-13H2,1-2H3,(H,23,27)
• InChIKey: SMOIJVJSQSVBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.400626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9395998
• LogD (pH = 7.4): 3.9396436
• Log P: 3.939644
• 摩尔折射率: 114.9545 cm^3
• 极化性: 43.310062 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: 3.33
• LOG S: -6.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7