3-(4-chlorophenyl)-3-phenyl-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 754194
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: c12c([nH]nc2)CCN(C(=O)CC(c2ccc(cc2)Cl)c2ccccc2)C1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C21H20ClN3O/c22-18-8-6-16(7-9-18)19(15-4-2-1-3-5-15)12-21(26)25-11-10-20-17(14-25)13-23-24-20/h1-9,13,19H,10-12,14H2,(H,23,24)
• InChIKey: KHRFBBPUIMOQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-3-phenyl-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-3-phenyl-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(4-chlorophenyl)-3-phenylpropanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4805954
• LogD (pH = 7.4): 3.480683
• Log P: 3.4806852
• 摩尔折射率: 104.6281 cm^3
• 极化性: 39.704716 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: 2.76
• LOG S: -5.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4