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

• ChemBase编号: 554626
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCCNC1=O)CC(C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-20-14(10-12(19-20)9-11(2)3)16(22)18-13-7-5-6-8-17-15(13)21/h10-11,13H,4-9H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: XSOMBDIXIROQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2726835
• LogD (pH = 7.4): 1.272763
• Log P: 1.2727643
• 摩尔折射率: 96.6214 cm^3
• 极化性: 32.418602 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: 2.02
• LOG S: -3.16
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5