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

• ChemBase编号: 544159
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2c3c(ccn2)cccc3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1nccc2c1cccc2)C
• InChI: InChI=1S/C20H26N6/c1-24(2)14-18-22-23-19(25(18)3)16-8-6-12-26(13-16)20-17-9-5-4-7-15(17)10-11-21-20/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3
• InChIKey: WWTIPVSBZPFMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(isoquinolin-1-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(isoquinolin-1-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-[5-(1-isoquinolin-1-ylpiperidin-3-yl)-4-methyl-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): -0.008836463
• LogD (pH = 7.4): 2.0143363
• Log P: 2.1555436
• 摩尔折射率: 107.1137 cm^3
• 极化性: 40.834053 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4