6-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 785632
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c12c(cnn1cc(cn2)CN1Cc2c([nH]nc2CC)CC1)C(=O)O
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C16H18N6O2/c1-2-13-12-9-21(4-3-14(12)20-19-13)7-10-5-17-15-11(16(23)24)6-18-22(15)8-10/h5-6,8H,2-4,7,9H2,1H3,(H,19,20)(H,23,24)
• InChIKey: BFCMFMCJDOYATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5650384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8745618
• LogD (pH = 7.4): -2.0671532
• Log P: -1.8791366
• 摩尔折射率: 100.3884 cm^3
• 极化性: 32.85903 Å^3
• 极化表面积: 99.41 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: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.55
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 4