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

• ChemBase编号: 531162
• 分子式: C29H28N6O2S
• 平均质量: 524.63662
• 单一同位素质量: 524.19944517
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cn2nccc2)ccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2cccc(c2)Cn2cccn2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C29H28N6O2S/c1-37-26-13-6-12-25(19-26)35-27(32-33-29(35)38-17-14-22-8-3-2-4-9-22)20-30-28(36)24-11-5-10-23(18-24)21-34-16-7-15-31-34/h2-13,15-16,18-19H,14,17,20-21H2,1H3,(H,30,36)
• InChIKey: VNLSFUMLQSSIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.719144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.864262
• LogD (pH = 7.4): 4.864398
• Log P: 4.8644
• 摩尔折射率: 173.7655 cm^3
• 极化性: 57.753162 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.66
• LOG S: -8.69
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 10