1-(cyclopropylmethyl)-5-[(3-methylthiophen-2-yl)sulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 654807
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1Cc2c(nn(c2CC1)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)c1sccc1C)CC1CC1
• InChI: InChI=1S/C16H19N3O4S2/c1-10-5-7-24-16(10)25(22,23)18-6-4-13-12(9-18)14(15(20)21)17-19(13)8-11-2-3-11/h5,7,11H,2-4,6,8-9H2,1H3,(H,20,21)
• InChIKey: ZDXRUGOFVHHBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(3-methylthiophen-2-yl)sulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3-methylthiophen-2-ylsulfonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(3-methyl-2-thienyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1314087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14793698
• LogD (pH = 7.4): -1.2628131
• Log P: 2.1940198
• 摩尔折射率: 104.9559 cm^3
• 极化性: 36.288002 Å^3
• 极化表面积: 92.5 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: 1.72
• LOG S: -3.45
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4