ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl](isoquinolin-5-ylmethyl)amine

• ChemBase编号: 612923
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(cn(nc1)CC)CN(Cc1c2c(cncc2)ccc1)CC
• Canonical SMILES: CCN(Cc1cccc2c1ccnc2)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H22N4/c1-3-21(12-15-10-20-22(4-2)13-15)14-17-7-5-6-16-11-19-9-8-18(16)17/h5-11,13H,3-4,12,14H2,1-2H3
• InChIKey: BUJOFJHIDRSWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl](isoquinolin-5-ylmethyl)amine
• IUPAC传统名: ethyl[(1-ethylpyrazol-4-yl)methyl](isoquinolin-5-ylmethyl)amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(isoquinolin-5-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4384607
• LogD (pH = 7.4): 1.378336
• Log P: 2.552396
• 摩尔折射率: 101.9072 cm^3
• 极化性: 35.900753 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.56
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6