N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 553541
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)8-21-9-13(6-16(21)22)17(23)20(3)10-14-7-15(19-18-14)12-4-5-12/h7,11-13H,4-6,8-10H2,1-3H3,(H,18,19)
• InChIKey: YVFPBKTUUONVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-isobutyl-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6407698
• LogD (pH = 7.4): 0.64088947
• Log P: 0.6408911
• 摩尔折射率: 88.7212 cm^3
• 极化性: 33.81522 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.41
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6