[(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine

• ChemBase编号: 662018
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1([nH]nc(c1)CN(Cc1nc2c(OC)cccc2cc1)C)C1CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H22N4O/c1-23(12-16-10-17(22-21-16)13-6-7-13)11-15-9-8-14-4-3-5-18(24-2)19(14)20-15/h3-5,8-10,13H,6-7,11-12H2,1-2H3,(H,21,22)
• InChIKey: GUBQLRKRDFVCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[(8-methoxyquinolin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.07335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.09613
• LogD (pH = 7.4): 2.711864
• Log P: 2.7295575
• 摩尔折射率: 94.5839 cm^3
• 极化性: 37.65584 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.78
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6