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

• ChemBase编号: 371017
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1OCCC1)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCCO1)CCC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-4-25-19(24)17-14-12-21(18(23)16-6-5-11-26-16)9-8-15(14)22(20-17)10-7-13(2)3/h13,16H,4-12H2,1-3H3
• InChIKey: NVXVMWIZJYOXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylbutyl)-5-(oxolane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-methylbutyl)-5-(oxolane-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-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): 1.9012706
• LogD (pH = 7.4): 1.9012707
• Log P: 1.9012707
• 摩尔折射率: 109.6366 cm^3
• 极化性: 37.75674 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.25
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4