5-(1-carboxycyclopropanecarbonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 667980
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: c12c(nn(c1CCN(C(=O)C1(CC1)C(=O)O)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)C1(CC1)C(=O)O)CC1CC1
• InChI: InChI=1S/C16H19N3O5/c20-13(21)12-10-8-18(14(22)16(4-5-16)15(23)24)6-3-11(10)19(17-12)7-9-1-2-9/h9H,1-8H2,(H,20,21)(H,23,24)
• InChIKey: QNUCCPDMIQQDDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -3.8239405
• LogD (pH = 7.4): -6.199988
• Log P: 0.6520988
• 摩尔折射率: 93.5164 cm^3
• 极化性: 31.215603 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.8604639
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: -0.53
• LOG S: -2.49
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2