5-[4-(dimethylamino)naphthalene-1-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 768527
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(c(cc1)N(C)C)cccc3)C2)C)C(=O)O
• Canonical SMILES: O=C(c1ccc(c2c1cccc2)N(C)C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-23(2)17-9-8-15(13-6-4-5-7-14(13)17)20(26)25-11-10-18-16(12-25)19(21(27)28)22-24(18)3/h4-9H,10-12H2,1-3H3,(H,27,28)
• InChIKey: HORJZZOESSEPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)naphthalene-1-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[4-(dimethylamino)naphthalene-1-carbonyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[4-(dimethylamino)-1-naphthoyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.059405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.044162225
• LogD (pH = 7.4): -1.1592286
• Log P: 1.1450635
• 摩尔折射率: 119.5063 cm^3
• 极化性: 40.77727 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.15
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3