7-chloro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-methylquinolin-2-amine

• ChemBase编号: 743716
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c12nc(cc(c1ccc(c2)Cl)C)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1cc(C)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C16H17ClN4O/c1-10-5-16(19-15-6-11(17)3-4-14(10)15)18-8-12-7-13(9-22-2)21-20-12/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: AERMXJXTICMRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-methylquinolin-2-amine
• IUPAC传统名: 7-chloro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-methylquinolin-2-amine
• 别名: 7-chloro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-methylquinolin-2-amine

理论计算性质

JChem

• Acid pKa: 11.779536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7134995
• LogD (pH = 7.4): 3.209129
• Log P: 3.221509
• 摩尔折射率: 89.555 cm^3
• 极化性: 34.311893 Å^3
• 极化表面积: 62.83 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.19
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5