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

• ChemBase编号: 382791
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(n[nH]c2CCN(C(=O)C(N2CCCC2)c2cnccc2)C1)C1CCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N5O/c27-21(20(25-10-1-2-11-25)16-7-4-9-22-13-16)26-12-8-18-17(14-26)19(24-23-18)15-5-3-6-15/h4,7,9,13,15,20H,1-3,5-6,8,10-12,14H2,(H,23,24)
• InChIKey: NNZOIBXQOSSWLI-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}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-cyclobutyl-5-[3-pyridinyl(1-pyrrolidinyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.37254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27969038
• LogD (pH = 7.4): 1.2809981
• Log P: 1.5486971
• 摩尔折射率: 105.6195 cm^3
• 极化性: 40.229485 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.21
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4