N-[2-methyl-6-(propan-2-yl)phenyl]-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

• ChemBase编号: 424762
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)Nc1c(C(C)C)cccc1C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-13(2)16-8-6-7-15(5)21(16)22-19(26)12-25-10-9-18-17(11-25)20(14(3)4)24-23-18/h6-8,13-14H,9-12H2,1-5H3,(H,22,26)(H,23,24)
• InChIKey: SLWTUJYNYWKOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(propan-2-yl)phenyl]-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• IUPAC传统名: 2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(2-isopropyl-6-methylphenyl)acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.6163225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1713855
• LogD (pH = 7.4): 3.965634
• Log P: 3.9956229
• 摩尔折射率: 108.9724 cm^3
• 极化性: 40.508247 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5