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

• ChemBase编号: 842767
• 分子式: C16H21ClN4OS
• 平均质量: 352.88214
• 单一同位素质量: 352.11245999
• SMILES: n1(c(nnc1CCNC(=O)C(C)C)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)C(C)C
• InChI: InChI=1S/C16H21ClN4OS/c1-11(2)15(22)18-8-7-14-19-20-16(21(14)3)23-10-12-5-4-6-13(17)9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22)
• InChIKey: OYIKPHGCIWKKDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.235797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.153469
• LogD (pH = 7.4): 3.1535227
• Log P: 3.1535234
• 摩尔折射率: 96.9695 cm^3
• 极化性: 36.667694 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.64
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6