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

• ChemBase编号: 555367
• 分子式: C29H29N5O3S
• 平均质量: 527.63726
• 单一同位素质量: 527.19911081
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2cccc(c2)N2CCCC2=O)nnc1SCCc1ccccc1
• InChI: InChI=1S/C29H29N5O3S/c1-37-25-13-6-12-24(19-25)34-26(31-32-29(34)38-17-15-21-8-3-2-4-9-21)20-30-28(36)22-10-5-11-23(18-22)33-16-7-14-27(33)35/h2-6,8-13,18-19H,7,14-17,20H2,1H3,(H,30,36)
• InChIKey: RIEKCRRAVJUYCI-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-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.463537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0408316
• LogD (pH = 7.4): 4.040846
• Log P: 4.0408463
• 摩尔折射率: 161.1237 cm^3
• 极化性: 57.4225 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 4.1
• LOG S: -8.29
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9