1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(4-methoxyphenyl)prop-2-yn-1-one

• ChemBase编号: 359160
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)C#Cc1ccc(cc1)OC)C1CCC1
• Canonical SMILES: COc1ccc(cc1)C#CC(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H21N3O2/c1-25-16-8-5-14(6-9-16)7-10-19(24)23-12-11-18-17(13-23)20(22-21-18)15-3-2-4-15/h5-6,8-9,15H,2-4,11-13H2,1H3,(H,21,22)
• InChIKey: ANNZPPWWMCTUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(4-methoxyphenyl)prop-2-yn-1-one
• IUPAC传统名: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(4-methoxyphenyl)prop-2-yn-1-one
• 别名: 3-cyclobutyl-5-[3-(4-methoxyphenyl)prop-2-ynoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.750091
• LogD (pH = 7.4): 2.750517
• Log P: 2.7505224
• 摩尔折射率: 94.7163 cm^3
• 极化性: 36.220127 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4