1-(cyclopropylmethyl)-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 721989
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1c3n(nc1)CCCC3)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn2c1CCCC2)CC1CC1
• InChI: InChI=1S/C19H23N5O3/c25-18(13-9-20-23-7-2-1-3-15(13)23)22-8-6-16-14(11-22)17(19(26)27)21-24(16)10-12-4-5-12/h9,12H,1-8,10-11H2,(H,26,27)
• InChIKey: GTLSASBCRDQFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1409335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2415338
• LogD (pH = 7.4): -2.356966
• Log P: 0.9619819
• 摩尔折射率: 122.016 cm^3
• 极化性: 36.63682 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.27
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4