N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 362300
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C(N1C(=O)CCC1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-9-13(2)21(19-12)11-17(6-7-17)10-18-16(23)14(3)20-8-4-5-15(20)22/h9,14H,4-8,10-11H2,1-3H3,(H,18,23)
• InChIKey: WURJKXMGXJZYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.372907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23294596
• LogD (pH = 7.4): 0.23593098
• Log P: 0.23596917
• 摩尔折射率: 99.0081 cm^3
• 极化性: 33.74032 Å^3
• 极化表面积: 67.23 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: 0.36
• LOG S: -1.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6