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

• ChemBase编号: 421684
• 分子式: C24H19ClFN5OS
• 平均质量: 479.9569632
• 单一同位素质量: 479.09828715
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C24H19ClFN5OS/c25-21-4-2-1-3-18(21)5-10-23(32)28-15-22-29-30-24(33-16-17-11-13-27-14-12-17)31(22)20-8-6-19(26)7-9-20/h1-14H,15-16H2,(H,28,32)/b10-5+
• InChIKey: ZKILQUQLGFDGOH-BJMVGYQFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.899872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.503514
• LogD (pH = 7.4): 4.6137495
• Log P: 4.6154084
• 摩尔折射率: 141.6413 cm^3
• 极化性: 49.666203 Å^3
• 极化表面积: 72.7 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: 3.56
• LOG S: -8.23
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8