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

• ChemBase编号: 395186
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12c(nn(c1CCN(C(=O)C1N(CC)CCCC1)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-2-21-9-4-3-5-16(21)18(24)22-10-8-15-14(12-22)17(19(25)26)20-23(15)11-13-6-7-13/h13,16H,2-12H2,1H3,(H,25,26)
• InChIKey: FBKRIYIGSAILEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(1-ethylpiperidine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(1-ethylpiperidine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(1-ethylpiperidin-2-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: 3.0466912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.294884
• LogD (pH = 7.4): -1.3737743
• Log P: -1.296529
• 摩尔折射率: 109.9639 cm^3
• 极化性: 37.59991 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: 1.2
• LOG S: -2.85
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5