4-{[5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine

• ChemBase编号: 413244
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)Cc1cc2c(OCC2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCO2)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C26H29N5O2/c32-26(30-11-1-2-12-30)25-22-18-29(16-20-3-4-24-21(15-20)8-14-33-24)13-7-23(22)31(28-25)17-19-5-9-27-10-6-19/h3-6,9-10,15H,1-2,7-8,11-14,16-18H2
• InChIKey: WXMGFIFUXCAMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• 别名: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6666059
• LogD (pH = 7.4): 2.1468093
• Log P: 2.276822
• 摩尔折射率: 139.6835 cm^3
• 极化性: 48.29397 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.85
• LOG S: -4.06
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5