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

• ChemBase编号: 570278
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C15H22N4O2/c1-10-6-13(18-17-10)15(21)16-8-11-7-14(20)19(9-11)12-4-2-3-5-12/h6,11-12H,2-5,7-9H2,1H3,(H,16,21)(H,17,18)
• InChIKey: FFWXGUWSECNEAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8768835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1098749
• LogD (pH = 7.4): -0.11109867
• Log P: -0.1096859
• 摩尔折射率: 79.7975 cm^3
• 极化性: 29.945374 Å^3
• 极化表面积: 78.09 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: 2
• Log P: -0.21
• LOG S: -2.45
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4