N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 768932
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c2nc(cnc2C)C)cn(nc1)CC(=O)Nc1n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1ncc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H25N7O/c1-14-10-21-15(2)20(24-14)16-11-23-26(12-16)13-19(28)25-18-8-9-22-27(18)17-6-4-3-5-7-17/h8-12,17H,3-7,13H2,1-2H3,(H,25,28)
• InChIKey: CXGANWRRASQFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2-cyclohexylpyrazol-3-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.030842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4901705
• LogD (pH = 7.4): 1.4902815
• Log P: 1.4902838
• 摩尔折射率: 128.1276 cm^3
• 极化性: 41.355442 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.94
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5