1-ethyl-3-(2-methylpropyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 841562
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1C(=O)NCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCNC1=O)CC(C)C
• InChI: InChI=1S/C14H22N4O2/c1-4-18-12(8-10(17-18)7-9(2)3)14(20)16-11-5-6-15-13(11)19/h8-9,11H,4-7H2,1-3H3,(H,15,19)(H,16,20)
• InChIKey: HZBAQBPENMSABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-(2-oxopyrrolidin-3-yl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-(2-oxo-3-pyrrolidinyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.589117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3107522
• LogD (pH = 7.4): 0.31083167
• Log P: 0.31083295
• 摩尔折射率: 87.3758 cm^3
• 极化性: 28.750872 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.09
• LOG S: -1.61
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5