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

• ChemBase编号: 539243
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1cc(no1)Cl)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-14-8-11(23-20-14)4-5-15(22)21-7-6-13-12(9-21)16(19-18-13)10-2-1-3-10/h8,10H,1-7,9H2,(H,18,19)
• InChIKey: YPHYIGIXQMVYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(3-chloroisoxazol-5-yl)propanoyl]-3-cyclobutyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7639819
• LogD (pH = 7.4): 1.7644081
• Log P: 1.7644135
• 摩尔折射率: 89.111 cm^3
• 极化性: 32.834705 Å^3
• 极化表面积: 75.02 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: 0.5
• LOG S: -2.06
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4