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

• ChemBase编号: 402050
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCNC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)CCCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-2-23-18(22)17-15-13-19-11-10-16(15)21(20-17)12-6-9-14-7-4-3-5-8-14/h3-5,7-8,19H,2,6,9-13H2,1H3
• InChIKey: YTOVDWPQWFLGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-phenylpropyl)-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-phenylpropyl)-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): 0.43201044
• LogD (pH = 7.4): 2.1437097
• Log P: 2.6944811
• 摩尔折射率: 101.8774 cm^3
• 极化性: 34.612312 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.43
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7