({4-ethyl-5-[1-(isoquinolin-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 741450
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(c2c3c(ccn2)cccc3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccc2c1cccc2)CN(C)C
• InChI: InChI=1S/C21H28N6/c1-4-27-19(15-25(2)3)23-24-20(27)17-10-13-26(14-11-17)21-18-8-6-5-7-16(18)9-12-22-21/h5-9,12,17H,4,10-11,13-15H2,1-3H3
• InChIKey: XAAXGQAVWMLFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(isoquinolin-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(isoquinolin-1-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-[4-ethyl-5-(1-isoquinolin-1-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18568037
• LogD (pH = 7.4): 2.2137358
• Log P: 2.356444
• 摩尔折射率: 112.0163 cm^3
• 极化性: 42.67963 Å^3
• 极化表面积: 50.08 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: 2.51
• LOG S: -2.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5