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

• ChemBase编号: 495967
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(c2c(n(n1)CCC(C)C)CCNC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)CCC(C)C
• InChI: InChI=1S/C14H23N3O2/c1-4-19-14(18)13-11-9-15-7-5-12(11)17(16-13)8-6-10(2)3/h10,15H,4-9H2,1-3H3
• InChIKey: KBUILVKZTITQTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41477522
• LogD (pH = 7.4): 1.2969241
• Log P: 1.8476962
• 摩尔折射率: 86.331 cm^3
• 极化性: 28.78472 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.49
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6