4-[3-(2-cyclopentylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 408282
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12CN(C(=O)c3cn(nc3)C(C)C)CCc1[nH]nc2CCC1CCCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCc2c(C1)c(CCC1CCCC1)n[nH]2
• InChI: InChI=1S/C20H29N5O/c1-14(2)25-12-16(11-21-25)20(26)24-10-9-19-17(13-24)18(22-23-19)8-7-15-5-3-4-6-15/h11-12,14-15H,3-10,13H2,1-2H3,(H,22,23)
• InChIKey: GQFRNDBPGSKHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-cyclopentylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-[3-(2-cyclopentylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-isopropylpyrazole
• 别名: 3-(2-cyclopentylethyl)-5-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.44999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6652048
• LogD (pH = 7.4): 2.665793
• Log P: 2.6658003
• 摩尔折射率: 114.9669 cm^3
• 极化性: 38.698185 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5