1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 713650
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cc2c(OCCO2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)OCCO2)Cc1ccccc1)C
• InChI: InChI=1S/C25H28N4O3/c1-27(2)25(30)24-20-17-28(15-19-8-9-22-23(14-19)32-13-12-31-22)11-10-21(20)29(26-24)16-18-6-4-3-5-7-18/h3-9,14H,10-13,15-17H2,1-2H3
• InChIKey: OUPZVDOUULQBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): 1.5655249
• LogD (pH = 7.4): 2.6523137
• Log P: 2.7196124
• 摩尔折射率: 135.484 cm^3
• 极化性: 46.995483 Å^3
• 极化表面积: 59.83 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: 2.58
• LOG S: -3.84
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5