ethyl 1-(cyclopropylmethyl)-5-(oxolane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 635577
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1OCCC1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCCO1)CC1CC1
• InChI: InChI=1S/C18H25N3O4/c1-2-24-18(23)16-13-11-20(17(22)15-4-3-9-25-15)8-7-14(13)21(19-16)10-12-5-6-12/h12,15H,2-11H2,1H3
• InChIKey: NFVLFBWDXKOSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-(oxolane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-(oxolane-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-(tetrahydro-2-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 19.904312
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0709298
• LogD (pH = 7.4): 1.0709299
• Log P: 1.0709299
• 摩尔折射率: 103.1564 cm^3
• 极化性: 35.208992 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.72
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4