2-(2-chlorophenyl)-4-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-5-methyl-1,3-oxazole

• ChemBase编号: 665621
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(oc1C)c1c(Cl)cccc1)C1CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1)c(n[nH]2)C1CCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O/c1-13-19(23-21(27-13)15-7-2-3-8-17(15)22)12-26-10-9-18-16(11-26)20(25-24-18)14-5-4-6-14/h2-3,7-8,14H,4-6,9-12H2,1H3,(H,24,25)
• InChIKey: RMQUITJEVDIGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-4-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2-chlorophenyl)-4-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-5-methyl-1,3-oxazole
• 别名: 5-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-cyclobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6456552
• LogD (pH = 7.4): 3.8008783
• Log P: 3.8819625
• 摩尔折射率: 118.0332 cm^3
• 极化性: 41.267303 Å^3
• 极化表面积: 57.95 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: 3.76
• LOG S: -4.19
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4