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

• ChemBase编号: 323853
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(c2n[nH]cc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CC1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H19N5O/c25-19(14-5-1-12(2-6-14)16-7-9-20-21-16)24-10-8-17-15(11-24)18(23-22-17)13-3-4-13/h1-2,5-7,9,13H,3-4,8,10-11H2,(H,20,21)(H,22,23)
• InChIKey: IRNDIFJIPPWMIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.27893
• LogD (pH = 7.4): 2.2795022
• Log P: 2.2795095
• 摩尔折射率: 96.9696 cm^3
• 极化性: 36.82251 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.8
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3