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

• ChemBase编号: 671833
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C26H25N5O2S/c1-33-23-10-7-20(8-11-23)9-12-25(32)28-17-24-29-30-26(34-19-22-13-15-27-16-14-22)31(24)18-21-5-3-2-4-6-21/h2-16H,17-19H2,1H3,(H,28,32)/b12-9+
• InChIKey: UYVLZINDZJSEIZ-FMIVXFBMSA-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-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.958647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6655989
• LogD (pH = 7.4): 3.775846
• Log P: 3.7775054
• 摩尔折射率: 137.599 cm^3
• 极化性: 51.740257 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.28
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9