3-cyclobutyl-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 483342
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nc3c(c2)CCC3)OC)C1)C1CCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H24N4O2/c1-26-19-14(10-13-6-3-7-16(13)21-19)20(25)24-9-8-17-15(11-24)18(23-22-17)12-4-2-5-12/h10,12H,2-9,11H2,1H3,(H,22,23)
• InChIKey: ILEVACJICARDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclobutyl-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclobutyl-5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4865725
• LogD (pH = 7.4): 2.4875216
• Log P: 2.4875338
• 摩尔折射率: 100.1962 cm^3
• 极化性: 37.194164 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3