[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 560873
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(cn(nc1)CC)CN(Cc1c2c(ncc1)cccc2)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccnc2c1cccc2)CC(C)C
• InChI: InChI=1S/C20H26N4/c1-4-24-14-17(11-22-24)13-23(12-16(2)3)15-18-9-10-21-20-8-6-5-7-19(18)20/h5-11,14,16H,4,12-13,15H2,1-3H3
• InChIKey: NPQQFSMOAHPDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)(quinolin-4-ylmethyl)amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-(quinolin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62155473
• LogD (pH = 7.4): 2.2147334
• Log P: 3.8257415
• 摩尔折射率: 110.5308 cm^3
• 极化性: 39.600407 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.73
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7