6-chloro-N-cyclopentyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 610454
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(C(=O)NC2CCCC2)c2c(nc(c3c[nH]nc3)c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H17ClN4O/c19-12-5-6-16-14(7-12)15(18(24)22-13-3-1-2-4-13)8-17(23-16)11-9-20-21-10-11/h5-10,13H,1-4H2,(H,20,21)(H,22,24)
• InChIKey: QWEWOZDEWSIZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-cyclopentyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-cyclopentyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-chloro-N-cyclopentyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.20825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5011678
• LogD (pH = 7.4): 3.5012157
• Log P: 3.501223
• 摩尔折射率: 93.624 cm^3
• 极化性: 37.889908 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.19
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3