methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 556465
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc3c(OCCO3)cc1)C2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H18N4O5/c1-24-16(22)15-11-9-21(5-4-12(11)19-20-15)17(23)18-10-2-3-13-14(8-10)26-7-6-25-13/h2-3,8H,4-7,9H2,1H3,(H,18,23)(H,19,20)
• InChIKey: MCRYYILNIQPTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.564197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7870311
• LogD (pH = 7.4): 0.7841751
• Log P: 0.7870679
• 摩尔折射率: 93.5993 cm^3
• 极化性: 34.560413 Å^3

Provided by Chembridge

• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.47