5-cyclopropanecarbonyl-3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 793287
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H21N3O/c26-22(18-10-11-18)25-13-12-20-19(14-25)21(24-23-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,23,24)
• InChIKey: HFLOYTCUINEZAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-cyclopropanecarbonyl-3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-biphenyl-4-yl-5-(cyclopropylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6369138
• LogD (pH = 7.4): 3.637005
• Log P: 3.6370063
• 摩尔折射率: 103.1564 cm^3
• 极化性: 41.767673 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.82
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3