3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 780368
• 分子式: C14H14ClN5OS2
• 平均质量: 367.87686
• 单一同位素质量: 367.03282977
• SMILES: n1c(n[nH]c1CCC(=O)N(Cc1nc(sc1)c1sccc1)C)Cl
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C14H14ClN5OS2/c1-20(12(21)5-4-11-17-14(15)19-18-11)7-9-8-23-13(16-9)10-3-2-6-22-10/h2-3,6,8H,4-5,7H2,1H3,(H,17,18,19)
• InChIKey: KLXZULHXSVFILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3538632
• LogD (pH = 7.4): 2.3119025
• Log P: 2.3544536
• 摩尔折射率: 102.658 cm^3
• 极化性: 35.10878 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6