N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 325961
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C17H30N4O/c1-4-21(12-11-20-9-7-5-6-8-10-20)17(22)16-13-15(14(2)3)18-19-16/h13-14H,4-12H2,1-3H3,(H,18,19)
• InChIKey: UXYGICWCIYBCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.769253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5368768
• LogD (pH = 7.4): 1.1418875
• Log P: 2.261914
• 摩尔折射率: 91.7983 cm^3
• 极化性: 34.632336 Å^3
• 极化表面积: 52.23 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: 3.47
• LOG S: -4.4
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6