N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)propanamide

• ChemBase编号: 389402
• 分子式: C16H18ClFN4OS
• 平均质量: 368.8567232
• 单一同位素质量: 368.08738812
• SMILES: n1(c(nnc1CCNC(=O)CC)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: CCC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl
• InChI: InChI=1S/C16H18ClFN4OS/c1-3-15(23)19-9-8-14-20-21-16(24-10-11(2)17)22(14)13-6-4-12(18)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,19,23)
• InChIKey: AACYNEOHZAYUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)propanamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)propanamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.287273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8947594
• LogD (pH = 7.4): 2.894785
• Log P: 2.8947854
• 摩尔折射率: 107.3238 cm^3
• 极化性: 36.829994 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.48
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7