1,3-dimethyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 650571
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1CCN(C1)Cc1ccccc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-6-4-5-7-17(14)13-23-9-8-16(12-23)11-20-19(24)18-10-15(2)21-22(18)3/h4-7,10,16H,8-9,11-13H2,1-3H3,(H,20,24)
• InChIKey: UGIYICXHYOJAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.454899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4850049
• LogD (pH = 7.4): -0.073319525
• Log P: 1.849083
• 摩尔折射率: 108.6286 cm^3
• 极化性: 36.701706 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: 1.39
• LOG S: -2.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5