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

• ChemBase编号: 838245
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1N(C(=O)CC1)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCC1CCC(=O)N1C)C
• InChI: InChI=1S/C14H22N4O2/c1-9(2)11-7-12(18(4)16-11)14(20)15-8-10-5-6-13(19)17(10)3/h7,9-10H,5-6,8H2,1-4H3,(H,15,20)
• InChIKey: XWQTWWWDRIVMPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30254778
• LogD (pH = 7.4): 0.30262354
• Log P: 0.30262455
• 摩尔折射率: 87.4627 cm^3
• 极化性: 28.750803 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4