2-methylpropyl 3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase编号: 576602
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)OCC(C)C)CC(C)C
• Canonical SMILES: CC(COC(=O)N1CCc2c(C1)c(n[nH]2)CC(C)C)C
• InChI: InChI=1S/C15H25N3O2/c1-10(2)7-14-12-8-18(6-5-13(12)16-17-14)15(19)20-9-11(3)4/h10-11H,5-9H2,1-4H3,(H,16,17)
• InChIKey: IOTJYTUYFYZQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC传统名: 2-methylpropyl 3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• 别名: isobutyl 3-isobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate

理论计算性质

JChem

• Acid pKa: 14.436609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6034396
• LogD (pH = 7.4): 2.60399
• Log P: 2.6039972
• 摩尔折射率: 79.5926 cm^3
• 极化性: 30.328373 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5