1-(cyclopropylmethyl)-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 434011
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1Oc2c(C1)cccc2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C26H27N5O3/c32-25(28-14-19-6-3-4-11-27-19)24-20-16-30(12-10-21(20)31(29-24)15-17-8-9-17)26(33)23-13-18-5-1-2-7-22(18)34-23/h1-7,11,17,23H,8-10,12-16H2,(H,28,32)
• InChIKey: PKOUSPCOGZVLMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8803807
• LogD (pH = 7.4): 1.8981186
• Log P: 1.89835
• 摩尔折射率: 137.5684 cm^3
• 极化性: 48.150616 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.32
• LOG S: -5.79
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6