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

• ChemBase编号: 507185
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccccc1)C(=O)NC1CC1
• InChI: InChI=1S/C25H28N4O2/c1-31-21-9-5-8-19(14-21)16-29-23-12-13-28(15-18-6-3-2-4-7-18)17-22(23)24(27-29)25(30)26-20-10-11-20/h2-9,14,20H,10-13,15-17H2,1H3,(H,26,30)
• InChIKey: WBGRZPUIYFOCOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.554527
• LogD (pH = 7.4): 3.0642095
• Log P: 3.290697
• 摩尔折射率: 133.3043 cm^3
• 极化性: 46.31849 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6