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

• ChemBase编号: 463453
• 分子式: C20H20ClN5O2S
• 平均质量: 429.9231
• 单一同位素质量: 429.10262359
• SMILES: n1(c(nnc1CCNC(=O)c1ncccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2ccccn2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C20H20ClN5O2S/c1-14(21)13-29-20-25-24-18(26(20)15-6-8-16(28-2)9-7-15)10-12-23-19(27)17-5-3-4-11-22-17/h3-9,11H,1,10,12-13H2,2H3,(H,23,27)
• InChIKey: KWPNPPCROVTMRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.578518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9161851
• LogD (pH = 7.4): 2.916228
• Log P: 2.9162285
• 摩尔折射率: 127.0853 cm^3
• 极化性: 44.463306 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.35
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8