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

• ChemBase编号: 680040
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(cn(nc1)C)CN(Cc1nc2c(cc1)cccc2)C(C)C
• Canonical SMILES: CC(N(Cc1ccc2c(n1)cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H22N4/c1-14(2)22(12-15-10-19-21(3)11-15)13-17-9-8-16-6-4-5-7-18(16)20-17/h4-11,14H,12-13H2,1-3H3
• InChIKey: WDRAHSJUTRRJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2320791
• LogD (pH = 7.4): 2.8024104
• Log P: 3.0794852
• 摩尔折射率: 100.6832 cm^3
• 极化性: 35.90711 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.58
• LOG S: -2.55
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5