N-(1-benzylpyrrolidin-3-yl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 703568
• 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)C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-14(2)17-11-18(22(3)21-17)19(24)20-16-9-10-23(13-16)12-15-7-5-4-6-8-15/h4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: MSJTUEMTZLFBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.519842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0073072547
• LogD (pH = 7.4): 1.7571003
• Log P: 2.461635
• 摩尔折射率: 107.8052 cm^3
• 极化性: 36.77855 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: 1.4
• LOG S: -2.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5