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

• ChemBase编号: 794750
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c12c(nn(c1CCN(C(=O)c1c3n(nc1)cc[nH]3)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn2c1[nH]cc2)CC1CC1
• InChI: InChI=1S/C17H18N6O3/c24-16(11-7-19-22-6-4-18-15(11)22)21-5-3-13-12(9-21)14(17(25)26)20-23(13)8-10-1-2-10/h4,6-7,10,18H,1-3,5,8-9H2,(H,25,26)
• InChIKey: ODZDCUXDHNXFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4740574
• LogD (pH = 7.4): -2.5895255
• Log P: 0.86718994
• 摩尔折射率: 114.2661 cm^3
• 极化性: 34.0451 Å^3
• 极化表面积: 108.52 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: 2
• Log P: -1.2
• LOG S: -2.06
• 极化表面积: 108.52 Å^2
• 可自由旋转的化学键: 4