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

• ChemBase编号: 472002
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(cc2)N2CCCC2=O)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C25H27N5O2S/c1-3-13-30-22(27-28-25(30)33-17-19-7-4-6-18(2)15-19)16-26-24(32)20-9-11-21(12-10-20)29-14-5-8-23(29)31/h3-4,6-7,9-12,15H,1,5,8,13-14,16-17H2,2H3,(H,26,32)
• InChIKey: LTNWYFBAMXBRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.673639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4965432
• LogD (pH = 7.4): 3.4965687
• Log P: 3.496569
• 摩尔折射率: 134.0125 cm^3
• 极化性: 49.915176 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -7.16
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9