6-chloro-2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 733997
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: n1[nH]c2c(c1CNCc1nc3c(c(c1)O)cc(cc3)Cl)CCC2
• Canonical SMILES: Clc1ccc2c(c1)c(O)cc(n2)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H17ClN4O/c18-10-4-5-14-13(6-10)17(23)7-11(20-14)8-19-9-16-12-2-1-3-15(12)21-22-16/h4-7,19H,1-3,8-9H2,(H,20,23)(H,21,22)
• InChIKey: DVQAAYUFMGTOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-chloro-2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]quinolin-4-ol
• 别名: 6-chloro-2-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.837094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.987616
• LogD (pH = 7.4): 2.9056962
• Log P: 2.9531088
• 摩尔折射率: 90.1813 cm^3
• 极化性: 35.64947 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.52
• LOG S: -3.6
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4