3-(2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)pyrrolidine

• ChemBase编号: 506194
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(C3CNCC3)cccc2)C1)C1CCC1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H26N4O/c26-21(17-7-2-1-6-16(17)15-8-10-22-12-15)25-11-9-19-18(13-25)20(24-23-19)14-4-3-5-14/h1-2,6-7,14-15,22H,3-5,8-13H2,(H,23,24)
• InChIKey: DXFWHOROPYVZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)pyrrolidine
• IUPAC传统名: 3-(2-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)pyrrolidine
• 别名: 3-cyclobutyl-5-[2-(3-pyrrolidinyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1098304
• LogD (pH = 7.4): -0.7446726
• Log P: 2.1252685
• 摩尔折射率: 103.862 cm^3
• 极化性: 38.993576 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3