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

• ChemBase编号: 652968
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H23N3O/c27-23(18-11-12-18)26-14-13-20-19(15-26)22(25-24-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,21H,11-15H2,(H,24,25)
• InChIKey: MUQRAKSNEMOOBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5990727
• LogD (pH = 7.4): 3.5992038
• Log P: 3.5992055
• 摩尔折射率: 107.2389 cm^3
• 极化性: 40.72639 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.93
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4