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

• ChemBase编号: 708631
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1NCCOC1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)CC1COCCN1
• InChI: InChI=1S/C16H24N4O2/c21-15(8-12-10-22-7-5-17-12)20-6-4-14-13(9-20)16(19-18-14)11-2-1-3-11/h11-12,17H,1-10H2,(H,18,19)
• InChIKey: NZCNTKHOYRDUIR-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-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(morpholin-3-yl)ethanone
• 别名: 3-cyclobutyl-5-(3-morpholinylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.169679
• LogD (pH = 7.4): -0.45274058
• Log P: 0.11937404
• 摩尔折射率: 84.0269 cm^3
• 极化性: 32.250397 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.0
• LOG S: -2.73
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3