N,1-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 621117
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-15(2)18-12-19(23(4)21-18)20(25)22(3)13-16-10-11-24(14-16)17-8-6-5-7-9-17/h5-9,12,15-16H,10-11,13-14H2,1-4H3
• InChIKey: ZFSGWAKBWFCHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.817919
• LogD (pH = 7.4): 2.9672287
• Log P: 2.969507
• 摩尔折射率: 113.5714 cm^3
• 极化性: 38.23589 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: 1.33
• LOG S: -2.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5