[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)amine

• ChemBase编号: 760647
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(nc(n2c1cccc2)C)CN(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C15H20N6/c1-4-20-11-16-18-15(20)10-19(3)9-13-14-7-5-6-8-21(14)12(2)17-13/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: HQNPNHOMZCYEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6281761
• LogD (pH = 7.4): -0.5876985
• Log P: -0.14345905
• 摩尔折射率: 85.5538 cm^3
• 极化性: 31.898508 Å^3
• 极化表面积: 51.25 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.23
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5