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

• ChemBase编号: 748281
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c12c(nn(c1CCN(C(=O)C1(CN(CCC1)CC)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C20H30N4O3/c1-3-22-9-4-8-20(2,13-22)19(27)23-10-7-16-15(12-23)17(18(25)26)21-24(16)11-14-5-6-14/h14H,3-13H2,1-2H3,(H,25,26)
• InChIKey: VTPJYXHCTZBHHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.110261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.052323
• LogD (pH = 7.4): -1.0532914
• Log P: -1.0513875
• 摩尔折射率: 114.7209 cm^3
• 极化性: 39.4345 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.34
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5