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

• ChemBase编号: 405373
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: c12c(nn(c1CCN(S(=O)(=O)N1CCC(CC1)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C17H26N4O4S/c1-12-4-7-19(8-5-12)26(24,25)20-9-6-15-14(11-20)16(17(22)23)18-21(15)10-13-2-3-13/h12-13H,2-11H2,1H3,(H,22,23)
• InChIKey: QZLSERSCTFQXJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1315696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5936644
• LogD (pH = 7.4): -2.7085195
• Log P: 0.7483174
• 摩尔折射率: 108.7587 cm^3
• 极化性: 38.080822 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.32
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3