(2E)-3-(2-chlorophenyl)-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}prop-2-enamide

• ChemBase编号: 381364
• 分子式: C24H24ClFN4O2S
• 平均质量: 486.9893632
• 单一同位素质量: 486.12925293
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1c(Cl)cccc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1Cl)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C24H24ClFN4O2S/c25-19-8-2-1-6-17(19)11-12-23(31)27-14-13-22-28-29-24(33-16-18-7-5-15-32-18)30(22)21-10-4-3-9-20(21)26/h1-4,6,8-12,18H,5,7,13-16H2,(H,27,31)/b12-11+
• InChIKey: XOAVHTONWKKGIH-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-chlorophenyl)-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(2-chlorophenyl)-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}prop-2-enamide
• 别名: (2E)-3-(2-chlorophenyl)-N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.293046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.608276
• LogD (pH = 7.4): 4.6083016
• Log P: 4.608302
• 摩尔折射率: 142.2937 cm^3
• 极化性: 50.167294 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -8.31
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9