[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)amine

• ChemBase编号: 757625
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(n2c1cccc2)C)CN(Cc1c(nn(c1)CC)C)C
• Canonical SMILES: CCn1cc(c(n1)C)CN(Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C17H23N5/c1-5-21-11-15(13(2)19-21)10-20(4)12-16-17-8-6-7-9-22(17)14(3)18-16/h6-9,11H,5,10,12H2,1-4H3
• InChIKey: QPQUNBQYULYHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)amine
• IUPAC传统名: [(1-ethyl-3-methylpyrazol-4-yl)methyl](methyl)({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)amine
• 别名: 1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35992163
• LogD (pH = 7.4): 0.720613
• Log P: 1.1978503
• 摩尔折射率: 101.654 cm^3
• 极化性: 34.545567 Å^3
• 极化表面积: 38.36 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: 1.92
• LOG S: -2.0
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5