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

• ChemBase编号: 426005
• 分子式: C24H21ClN4O2S
• 平均质量: 464.96714
• 单一同位素质量: 464.10737461
• SMILES: n1(c(nnc1CNC(=O)c1c2c(ccc1)cccc2)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cccc3c2cccc3)nnc1SCC(=C)Cl
• InChI: InChI=1S/C24H21ClN4O2S/c1-16(25)15-32-24-28-27-22(29(24)18-10-12-19(31-2)13-11-18)14-26-23(30)21-9-5-7-17-6-3-4-8-20(17)21/h3-13H,1,14-15H2,2H3,(H,26,30)
• InChIKey: TVOVEZVXCJKNFK-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)naphthalene-1-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.195228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5005007
• LogD (pH = 7.4): 4.5005145
• Log P: 4.5005145
• 摩尔折射率: 141.365 cm^3
• 极化性: 51.003124 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -7.41
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7