1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 711507
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cccc(c1)OC)C(=O)N(C)C
• InChI: InChI=1S/C26H32N4O3/c1-28(2)26(31)25-23-18-29(17-20-6-5-7-22(16-20)33-4)14-13-24(23)30(27-25)15-12-19-8-10-21(32-3)11-9-19/h5-11,16H,12-15,17-18H2,1-4H3
• InChIKey: IHUOKSCVKQIERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-methoxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7873867
• LogD (pH = 7.4): 3.0657296
• Log P: 3.1797984
• 摩尔折射率: 142.208 cm^3
• 极化性: 49.486588 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.16
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6