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

• ChemBase编号: 736245
• 分子式: C18H18ClN5OS
• 平均质量: 387.88642
• 单一同位素质量: 387.0920589
• SMILES: n1(c(nnc1CCNC(=O)c1ncccc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1ccccn1
• InChI: InChI=1S/C18H18ClN5OS/c1-24-16(8-10-21-17(25)15-7-2-3-9-20-15)22-23-18(24)26-12-13-5-4-6-14(19)11-13/h2-7,9,11H,8,10,12H2,1H3,(H,21,25)
• InChIKey: QSEKKEFIZLMIMU-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]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.578521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9322817
• LogD (pH = 7.4): 2.9323528
• Log P: 2.9323537
• 摩尔折射率: 105.9097 cm^3
• 极化性: 39.634483 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.7
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7