[(1-methyl-1H-indol-3-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine

• ChemBase编号: 860156
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(cn(c2c1cccc2)C)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CC(N(Cc1cn(c2c1cccc2)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H24N4/c1-14(2)22(11-15-9-19-21(4)10-15)13-16-12-20(3)18-8-6-5-7-17(16)18/h5-10,12,14H,11,13H2,1-4H3
• InChIKey: VAGNTKFVAPUSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-indol-3-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC传统名: isopropyl[(1-methylindol-3-yl)methyl][(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(1-methyl-1H-indol-3-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.07823082
• LogD (pH = 7.4): 1.7550927
• Log P: 3.1627967
• 摩尔折射率: 103.2673 cm^3
• 极化性: 36.25167 Å^3
• 极化表面积: 25.99 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: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.05
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 5