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

• ChemBase编号: 739449
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1cnccc1)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)c1cccnc1)CC1CC1
• InChI: InChI=1S/C16H18N4O4S/c21-16(22)15-13-10-19(25(23,24)12-2-1-6-17-8-12)7-5-14(13)20(18-15)9-11-3-4-11/h1-2,6,8,11H,3-5,7,9-10H2,(H,21,22)
• InChIKey: UGFDWVYWWCIYJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1352627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8252623
• LogD (pH = 7.4): -2.9403086
• Log P: 0.51648813
• 摩尔折射率: 101.4921 cm^3
• 极化性: 34.91767 Å^3
• 极化表面积: 105.39 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: 1
• Log P: 0.57
• LOG S: -2.33
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4