N-ethyl-3-(4-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 339608
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N(CCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)OC)CCN1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-3-23(9-8-22-10-12-26-13-11-22)19(24)18-14-17(20-21-18)15-4-6-16(25-2)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,20,21)
• InChIKey: LKEWKNLDURVYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-(4-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-(4-methoxyphenyl)-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.430314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8134954
• LogD (pH = 7.4): 1.5015529
• Log P: 1.5277798
• 摩尔折射率: 101.5643 cm^3
• 极化性: 39.660034 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.42
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7