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

• ChemBase编号: 453189
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCc1ncccc1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C20H21N5O2S/c1-25-18(23-24-20(25)28-14-16-5-3-4-12-21-16)13-22-19(26)11-8-15-6-9-17(27-2)10-7-15/h3-12H,13-14H2,1-2H3,(H,22,26)/b11-8+
• InChIKey: HHZXUHKNKPYNBZ-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.903133
• LogD (pH = 7.4): 1.9266396
• Log P: 1.9269482
• 摩尔折射率: 112.5626 cm^3
• 极化性: 42.14989 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -5.93
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7