4-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 521189
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1nn(c(=O)c3c1cccc3)C)C2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C28H28N6O3/c1-31-26(35)21-12-6-5-11-20(21)24(29-31)28(37)33-16-13-23-22(18-33)25(27(36)32-14-7-8-15-32)30-34(23)17-19-9-3-2-4-10-19/h2-6,9-12H,7-8,13-18H2,1H3
• InChIKey: RJDPPQRWZIFRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methylphthalazin-1-one
• 别名: 4-{[1-benzyl-3-(1-pyrrolidinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3563478
• LogD (pH = 7.4): 2.3563485
• Log P: 2.3563485
• 摩尔折射率: 151.7704 cm^3
• 极化性: 51.922153 Å^3
• 极化表面积: 91.11 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -5.7
• 极化表面积: 93.33 Å^2
• 可自由旋转的化学键: 4