ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](quinolin-3-ylmethyl)amine

• ChemBase编号: 856029
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cc2c(nc1)cccc2)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H26N4/c1-5-23(14-19-15(3)22-24(6-2)16(19)4)13-17-11-18-9-7-8-10-20(18)21-12-17/h7-12H,5-6,13-14H2,1-4H3
• InChIKey: PAUFUJJWUSSVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](quinolin-3-ylmethyl)amine
• IUPAC传统名: ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](quinolin-3-ylmethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(quinolin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8167266
• LogD (pH = 7.4): 2.5795712
• Log P: 3.269178
• 摩尔折射率: 111.2764 cm^3
• 极化性: 39.43314 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: 3.24
• LOG S: -3.31
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6