1-cyclopentyl-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]piperidin-2-one

• ChemBase编号: 627084
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(C(=O)CC2)C2CCCC2)C1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-13(2)19-16-12-23(10-9-17(16)21-22-19)20(26)14-7-8-18(25)24(11-14)15-5-3-4-6-15/h13-15H,3-12H2,1-2H3,(H,21,22)
• InChIKey: XSOUYHZYCXPWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one
• 别名: 1-cyclopentyl-5-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 14.407062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5966493
• LogD (pH = 7.4): 1.5971302
• Log P: 1.5971364
• 摩尔折射率: 101.2607 cm^3
• 极化性: 38.600464 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3