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

• ChemBase编号: 441627
• 分子式: C25H22FN5OS
• 平均质量: 459.5384832
• 单一同位素质量: 459.15290957
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1nnc(n1Cc1ccccc1)SCc1ccncc1)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C25H22FN5OS/c26-22-8-4-7-19(15-22)9-10-24(32)28-16-23-29-30-25(33-18-21-11-13-27-14-12-21)31(23)17-20-5-2-1-3-6-20/h1-15H,16-18H2,(H,28,32)/b10-9+
• InChIKey: XXIPXFPATNQKFB-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9659722
• LogD (pH = 7.4): 4.076219
• Log P: 4.0778785
• 摩尔折射率: 131.3522 cm^3
• 极化性: 48.87452 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: 2.52
• LOG S: -6.8
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9