5-[2-(3-ethoxyphenoxy)ethyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 559837
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c12c(n[nH]c1CCN(C2)CCOc1cc(OCC)ccc1)C(C)C
• Canonical SMILES: CCOc1cccc(c1)OCCN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-23-15-6-5-7-16(12-15)24-11-10-22-9-8-18-17(13-22)19(14(2)3)21-20-18/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,20,21)
• InChIKey: SNAQYAPDKSFTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-ethoxyphenoxy)ethyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[2-(3-ethoxyphenoxy)ethyl]-3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[2-(3-ethoxyphenoxy)ethyl]-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.731017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9599774
• LogD (pH = 7.4): 2.673192
• Log P: 3.1680934
• 摩尔折射率: 97.1425 cm^3
• 极化性: 37.132137 Å^3
• 极化表面积: 50.38 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: 3.74
• LOG S: -3.79
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7