1-(cyclopropylmethyl)-N-ethyl-5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 865736
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(oc1)CCCC3=O)C2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1coc2c1C(=O)CCC2)CC1CC1
• InChI: InChI=1S/C22H26N4O4/c1-2-23-21(28)20-14-11-25(9-8-16(14)26(24-20)10-13-6-7-13)22(29)15-12-30-18-5-3-4-17(27)19(15)18/h12-13H,2-11H2,1H3,(H,23,28)
• InChIKey: COHRGJCQEBFQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.963497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96452886
• LogD (pH = 7.4): 0.9645294
• Log P: 0.9645295
• 摩尔折射率: 122.8506 cm^3
• 极化性: 41.086994 Å^3
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.28
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 4