3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 357457
• 分子式: C30H30N6O2S
• 平均质量: 538.6632
• 单一同位素质量: 538.21509523
• SMILES: n1(c(nnc1CNC(=O)c1cc(n2nc(cc2C)C)ccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2cccc(c2)n2nc(cc2C)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C30H30N6O2S/c1-21-17-22(2)36(34-21)26-13-7-11-24(18-26)29(37)31-20-28-32-33-30(39-16-15-23-9-5-4-6-10-23)35(28)25-12-8-14-27(19-25)38-3/h4-14,17-19H,15-16,20H2,1-3H3,(H,31,37)
• InChIKey: OGEBCAJLNHTKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.9712715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.127488
• LogD (pH = 7.4): 5.1288
• Log P: 5.1288166
• 摩尔折射率: 168.3524 cm^3
• 极化性: 60.2016 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.04
• LOG S: -9.69
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 9