2-[1-(1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase编号: 360564
• 分子式: C19H23N9
• 平均质量: 377.44622
• 单一同位素质量: 377.20764178
• SMILES: n12nc(c3c(c1nnc2)cccc3)N1CCC(n2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)c1nn2cnnc2c2c1cccc2)(N)C
• InChI: InChI=1S/C19H23N9/c1-19(2,20)16-11-27(25-22-16)13-7-9-26(10-8-13)18-15-6-4-3-5-14(15)17-23-21-12-28(17)24-18/h3-6,11-13H,7-10,20H2,1-2H3
• InChIKey: GAPSURQKUPYOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC传统名: 2-[1-(1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-amine
• 别名: 2-[1-(1-[1,2,4]triazolo[3,4-a]phthalazin-6-ylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3686707
• LogD (pH = 7.4): 0.11113776
• Log P: 1.4501363
• 摩尔折射率: 131.1219 cm^3
• 极化性: 41.13313 Å^3
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.62
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 3