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

• ChemBase编号: 354979
• 分子式: C22H24FN5OS
• 平均质量: 425.5222632
• 单一同位素质量: 425.16855963
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: O=C(NCc1nnc(n1CC(C)C)SCc1ccncc1)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C22H24FN5OS/c1-16(2)14-28-20(26-27-22(28)30-15-18-8-10-24-11-9-18)13-25-21(29)7-6-17-4-3-5-19(23)12-17/h3-12,16H,13-15H2,1-2H3,(H,25,29)/b7-6+
• InChIKey: UYVUUUBLMYDDGT-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4858003
• LogD (pH = 7.4): 3.5960493
• Log P: 3.5977087
• 摩尔折射率: 120.4838 cm^3
• 极化性: 44.814182 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8