N-[2-(quinolin-8-yloxy)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 788745
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c1(C(=O)NCCOc2c3ncccc3ccc2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C15H14N4O2/c20-15(12-9-18-19-10-12)17-7-8-21-13-5-1-3-11-4-2-6-16-14(11)13/h1-6,9-10H,7-8H2,(H,17,20)(H,18,19)
• InChIKey: OEPJYEFAWNWRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(quinolin-8-yloxy)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(quinolin-8-yloxy)ethyl]-1H-pyrazole-4-carboxamide
• 别名: N-[2-(quinolin-8-yloxy)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.015001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1523389
• LogD (pH = 7.4): 1.1431038
• Log P: 1.1534505
• 摩尔折射率: 78.194 cm^3
• 极化性: 30.54416 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.11
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5