[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 761654
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: n1c(cc([nH]1)CN(Cc1c2c(ncc1)cccc2)C)C(C)(C)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H24N4/c1-19(2,3)18-11-15(21-22-18)13-23(4)12-14-9-10-20-17-8-6-5-7-16(14)17/h5-11H,12-13H2,1-4H3,(H,21,22)
• InChIKey: ZLFUAWIRAQXASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-(quinolin-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7752911
• LogD (pH = 7.4): 3.4801764
• Log P: 3.951862
• 摩尔折射率: 94.9934 cm^3
• 极化性: 37.75378 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.33
• LOG S: -3.28
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5