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

• ChemBase编号: 513981
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cc2c(c(c(o2)C)c2ccccc2)cc1OC)C(=O)N1CCCC1
• Canonical SMILES: COc1cc2c(cc1CN1CCc3c(C1)c(nn3CC)C(=O)N1CCCC1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C30H34N4O3/c1-4-34-25-12-15-32(19-24(25)29(31-34)30(35)33-13-8-9-14-33)18-22-16-27-23(17-26(22)36-3)28(20(2)37-27)21-10-6-5-7-11-21/h5-7,10-11,16-17H,4,8-9,12-15,18-19H2,1-3H3
• InChIKey: PQTPPFDNQHTOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• IUPAC传统名: 1-{1-ethyl-5-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• 别名: 1-ethyl-5-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9442112
• LogD (pH = 7.4): 4.0263925
• Log P: 4.0928507
• 摩尔折射率: 157.7938 cm^3
• 极化性: 57.52121 Å^3
• 极化表面积: 63.74 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: 0
• Log P: 4.62
• LOG S: -6.54
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 4