N-methyl-3-(2-methyl-5-oxopyrrolidin-2-yl)-N-{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl}propanamide

• ChemBase编号: 406616
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(C(=O)CCC1(NC(=O)CC1)C)C)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)(C)CCC(=O)N(C(c1nnnn1c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C24H28N6O2/c1-17-9-7-8-12-19(17)30-23(26-27-28-30)22(18-10-5-4-6-11-18)29(3)21(32)14-16-24(2)15-13-20(31)25-24/h4-12,22H,13-16H2,1-3H3,(H,25,31)
• InChIKey: WVCSYTUACGTPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methyl-5-oxopyrrolidin-2-yl)-N-{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl}propanamide
• IUPAC传统名: N-methyl-3-(2-methyl-5-oxopyrrolidin-2-yl)-N-{[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl](phenyl)methyl}propanamide
• 别名: N-methyl-3-(2-methyl-5-oxo-2-pyrrolidinyl)-N-[[1-(2-methylphenyl)-1H-tetrazol-5-yl](phenyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.936961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6897156
• LogD (pH = 7.4): 2.6897159
• Log P: 2.6897159
• 摩尔折射率: 123.9945 cm^3
• 极化性: 47.11448 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.43
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7