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

• ChemBase编号: 619524
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c3c(cncc3)ccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccc2c1ccnc2)CN(C)C
• InChI: InChI=1S/C22H28N6O/c1-4-28-20(15-26(2)3)24-25-21(28)16-9-12-27(13-10-16)22(29)19-7-5-6-17-14-23-11-8-18(17)19/h5-8,11,14,16H,4,9-10,12-13,15H2,1-3H3
• InChIKey: ZYNGIBPSECCHLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0977699
• LogD (pH = 7.4): 0.9009283
• Log P: 0.95193505
• 摩尔折射率: 116.146 cm^3
• 极化性: 44.435013 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.58
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5