N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 821409
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(C(=O)N(CC2CN(C(=O)C2)C)C)cn(nc1)C(C)C
• Canonical SMILES: O=C1CC(CN1C)CN(C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C14H22N4O2/c1-10(2)18-9-12(6-15-18)14(20)17(4)8-11-5-13(19)16(3)7-11/h6,9-11H,5,7-8H2,1-4H3
• InChIKey: BLUHMJLJXISVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-[(1-methyl-5-oxo-3-pyrrolidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39503607
• LogD (pH = 7.4): -0.3950241
• Log P: -0.39502394
• 摩尔折射率: 88.1954 cm^3
• 极化性: 28.826908 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.91
• LOG S: -1.76
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4