1-ethyl-N,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 514968
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nn(c(c1)C)CC)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CCn1nc(cc1C)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-4-23-15(2)12-18(20-23)19(24)21(3)13-16-10-11-22(14-16)17-8-6-5-7-9-17/h5-9,12,16H,4,10-11,13-14H2,1-3H3
• InChIKey: TXJVQGNSXKVLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N,5-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4653158
• LogD (pH = 7.4): 2.6145556
• Log P: 2.616833
• 摩尔折射率: 109.4273 cm^3
• 极化性: 36.398323 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.43
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5