5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 560796
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c([nH]c1C)C(=O)C)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)C)CC1CC1
• InChI: InChI=1S/C20H24N4O4/c1-10-16(11(2)21-17(10)12(3)25)19(26)23-7-6-15-14(9-23)18(20(27)28)22-24(15)8-13-4-5-13/h13,21H,4-9H2,1-3H3,(H,27,28)
• InChIKey: JDTAOOOSQSSTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.13219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0919621
• LogD (pH = 7.4): -2.2074332
• Log P: 1.2492856
• 摩尔折射率: 115.7995 cm^3
• 极化性: 38.319324 Å^3
• 极化表面积: 108.29 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: 2
• Log P: 0.5
• LOG S: -2.43
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 5