N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 680391
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(nn(c1)C)C)C(=O)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: Cn1nc(c(c1)C(=O)NCCC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-15-18(14-22(2)21-15)19(24)20-10-8-17-9-11-23(13-17)12-16-6-4-3-5-7-16/h3-7,14,17H,8-13H2,1-2H3,(H,20,24)
• InChIKey: ACCABIKGHWWYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.505487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5719752
• LogD (pH = 7.4): -0.3035653
• Log P: 1.8186724
• 摩尔折射率: 108.4097 cm^3
• 极化性: 36.777824 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6