N-cyclopropyl-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 385807
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1Oc2c(C1)cccc2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C1Cc2c(O1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C28H30N4O4/c1-35-21-10-6-18(7-11-21)12-15-32-23-13-14-31(17-22(23)26(30-32)27(33)29-20-8-9-20)28(34)25-16-19-4-2-3-5-24(19)36-25/h2-7,10-11,20,25H,8-9,12-17H2,1H3,(H,29,33)
• InChIKey: DZCHHGOVPAIBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.093238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.850527
• LogD (pH = 7.4): 2.8505278
• Log P: 2.8505278
• 摩尔折射率: 146.7349 cm^3
• 极化性: 51.489372 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 2.25
• LOG S: -6.26
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6