5-[4-(4-methoxyphenyl)butan-2-yl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 502728
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: c12c(nn(c1CCN(C2)C(CCc1ccc(cc1)OC)C)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CCC(N1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C28H37N5O2/c1-20(2)18-33-26-13-15-32(21(3)7-8-22-9-11-24(35-4)12-10-22)19-25(26)27(31-33)28(34)30-17-23-6-5-14-29-16-23/h5-6,9-12,14,16,20-21H,7-8,13,15,17-19H2,1-4H3,(H,30,34)
• InChIKey: FBAAMNGDCOUKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenyl)butan-2-yl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[4-(4-methoxyphenyl)butan-2-yl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-5-[3-(4-methoxyphenyl)-1-methylpropyl]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3349367
• LogD (pH = 7.4): 3.1799095
• Log P: 4.0015683
• 摩尔折射率: 151.4552 cm^3
• 极化性: 53.439262 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.72
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8