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

• ChemBase编号: 580375
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C24H28N4O2/c1-26(2)24(29)23-21-17-27(15-19-10-7-11-20(14-19)30-3)13-12-22(21)28(25-23)16-18-8-5-4-6-9-18/h4-11,14H,12-13,15-17H2,1-3H3
• InChIKey: ZLZGWEYYXUMADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(3-methoxyphenyl)methyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(3-methoxybenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6465522
• LogD (pH = 7.4): 2.932331
• Log P: 3.0488086
• 摩尔折射率: 130.9898 cm^3
• 极化性: 45.205906 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.64
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5