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

• ChemBase编号: 714884
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c12c(nn(c1CCN(C2)C(Cc1c(OC)cccc1)C)C)C(=O)NCc1ccccc1
• Canonical SMILES: COc1ccccc1CC(N1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C25H30N4O2/c1-18(15-20-11-7-8-12-23(20)31-3)29-14-13-22-21(17-29)24(27-28(22)2)25(30)26-16-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3,(H,26,30)
• InChIKey: NGCFXBGCJLZNGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0411407
• LogD (pH = 7.4): 2.8076725
• Log P: 3.5303688
• 摩尔折射率: 135.2669 cm^3
• 极化性: 46.97398 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: 3.35
• LOG S: -5.35
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6