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

• ChemBase编号: 818271
• 分子式: C17H21ClN4OS
• 平均质量: 364.89284
• 单一同位素质量: 364.11245999
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCc1cc(Cl)ccc1)C
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4OS/c1-3-4-8-16(23)19-10-9-15-20-21-17(22(15)2)24-12-13-6-5-7-14(18)11-13/h3,5-7,11H,1,4,8-10,12H2,2H3,(H,19,23)
• InChIKey: DULHAZPMNWZELS-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]pent-4-enamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]pent-4-enamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.309081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.195632
• LogD (pH = 7.4): 3.1956859
• Log P: 3.1956866
• 摩尔折射率: 101.6411 cm^3
• 极化性: 38.260098 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9