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

• ChemBase编号: 820384
• 分子式: C29H29N5O3S
• 平均质量: 527.63726
• 单一同位素质量: 527.19911081
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc(cc2)N2CCCC2=O)nnc1SCCc1ccccc1
• InChI: InChI=1S/C29H29N5O3S/c1-37-25-10-5-9-24(19-25)34-26(31-32-29(34)38-18-16-21-7-3-2-4-8-21)20-30-28(36)22-12-14-23(15-13-22)33-17-6-11-27(33)35/h2-5,7-10,12-15,19H,6,11,16-18,20H2,1H3,(H,30,36)
• InChIKey: GTCSXGKGJDALFF-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}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.658553
• 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: 57.42232 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: -8.16
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9