N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 424992
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(ncc(c1)CN(C(=O)c1c(C2CNCC2)cccc1)C)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1C1CCNC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-17-7-3-6-10-22(17)27-16-18(13-25-27)15-26(2)23(28)21-9-5-4-8-20(21)19-11-12-24-14-19/h3-10,13,16,19,24H,11-12,14-15H2,1-2H3
• InChIKey: JTPPTVQZVLECOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09869938
• LogD (pH = 7.4): 0.4633516
• Log P: 3.3334012
• 摩尔折射率: 113.6883 cm^3
• 极化性: 43.382984 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5