3-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 709730
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(n[nH]c2CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)c(n[nH]2)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN4O2/c21-15-7-3-1-5-12(15)18-14-11-25(10-9-16(14)22-23-18)20(26)19-13-6-2-4-8-17(13)27-24-19/h1,3,5,7H,2,4,6,8-11H2,(H,22,23)
• InChIKey: KCYCTKYAFJJAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[3-(2-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-(2-chlorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.887155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6348953
• LogD (pH = 7.4): 3.6349466
• Log P: 3.6349475
• 摩尔折射率: 104.68 cm^3
• 极化性: 39.66758 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.69
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2