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

• ChemBase编号: 819911
• 分子式: C17H16ClN5O2S2
• 平均质量: 421.92424
• 单一同位素质量: 421.04339446
• SMILES: n1(c(nnc1CNC(=O)c1scnc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cncs2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C17H16ClN5O2S2/c1-11(18)9-26-17-22-21-15(8-20-16(24)14-7-19-10-27-14)23(17)12-3-5-13(25-2)6-4-12/h3-7,10H,1,8-9H2,2H3,(H,20,24)
• InChIKey: DKKULQSGEBWRBQ-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)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.444503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3022516
• LogD (pH = 7.4): 2.3022664
• Log P: 2.3022702
• 摩尔折射率: 119.9073 cm^3
• 极化性: 41.365597 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: 2.35
• LOG S: -5.79
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7