2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H,2H,3H,5H,6H-pyrazolidino[4,3-c]pyridine-3,6-dione

• ChemBase编号: 294581
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: O=c1n(c2ccccc2Cl)[nH]c2c1c(c1cccc(N(C)C)c1)n(C)c(=O)c2
• Canonical SMILES: Clc1ccccc1n1[nH]c2c(c1=O)c(c1cccc(c1)N(C)C)n(c(=O)c2)C
• InChI: InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
• InChIKey: RGYQPQARIQKJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H,2H,3H,5H,6H-pyrazolidino[4,3-c]pyridine-3,6-dione
• IUPAC传统名: 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolidino[4,3-c]pyridine-3,6-dione
• 别名: 2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione

登记号

• CAS号: 1218942-37-0
• PubChem SID: 180680112
• PubChem CID: 58496428

理论计算性质

• Acid pKa: 6.2879615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1778405
• LogD (pH = 7.4): 1.3774153
• Log P: 2.1484563
• 摩尔折射率: 122.7968 cm^3
• 极化性: 41.19003 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%