2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase编号: 423713
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)Nc1noc(c1)C)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN5O2/c1-11-8-16(23-26-11)20-17(25)10-24-7-6-15-14(9-24)18(22-21-15)12-2-4-13(19)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,21,22)(H,20,23,25)
• InChIKey: NHGRPGVRVZOJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.056962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.09763
• LogD (pH = 7.4): 2.6437116
• Log P: 2.6579845
• 摩尔折射率: 102.4217 cm^3
• 极化性: 38.424736 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.91
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 4