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

• ChemBase编号: 698598
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(c2c[nH]nc2)ccc1)C1CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H21N5O/c26-20(15-6-2-5-14(9-15)16-10-21-22-11-16)25-8-7-18-17(12-25)19(24-23-18)13-3-1-4-13/h2,5-6,9-11,13H,1,3-4,7-8,12H2,(H,21,22)(H,23,24)
• InChIKey: RLQGQGCDGNHLOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3377135
• LogD (pH = 7.4): 2.3382213
• Log P: 2.338228
• 摩尔折射率: 101.9426 cm^3
• 极化性: 38.6659 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: 2.34
• LOG S: -3.73
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3