1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 735126
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cn1nccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C24H23N5O/c30-22(17-29-14-7-13-25-29)28-15-12-21-20(16-28)24(27-26-21)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-11,13-14,23H,12,15-17H2,(H,26,27)
• InChIKey: RBZLWCHGOBEASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 3-(diphenylmethyl)-5-(1H-pyrazol-1-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.05606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9215991
• LogD (pH = 7.4): 2.9218411
• Log P: 2.9218442
• 摩尔折射率: 128.242 cm^3
• 极化性: 44.16451 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 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: -5.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5