N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 464124
• 分子式: C19H18ClN5O2S
• 平均质量: 415.89652
• 单一同位素质量: 415.08697352
• SMILES: n1(c(nnc1CNC(=O)c1ccncc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccncc2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C19H18ClN5O2S/c1-13(20)12-28-19-24-23-17(11-22-18(26)14-7-9-21-10-8-14)25(19)15-3-5-16(27-2)6-4-15/h3-10H,1,11-12H2,2H3,(H,22,26)
• InChIKey: AIWQEIFIWMYBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.972027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2902884
• LogD (pH = 7.4): 2.2933266
• Log P: 2.2933655
• 摩尔折射率: 122.7579 cm^3
• 极化性: 42.61987 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: 2.5
• LOG S: -5.78
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7