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

• ChemBase编号: 535221
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cn(nc2)C(C)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13(2)24-11-15(10-20-24)19(25)23-9-8-17-16(12-23)18(22-21-17)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: ZVQVGLPMUAYESW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2652972
• LogD (pH = 7.4): 2.265401
• Log P: 2.2654023
• 摩尔折射率: 109.3623 cm^3
• 极化性: 37.56042 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.19
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2