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

• ChemBase编号: 574729
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c2oc(cc2)C)c(n(nc1C)CC(=O)Nc1n(ncc1)C1CCCCC1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1nc(c(c1C)c1ccc(o1)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-9-10-18(28-14)21-15(2)24-25(16(21)3)13-20(27)23-19-11-12-22-26(19)17-7-5-4-6-8-17/h9-12,17H,4-8,13H2,1-3H3,(H,23,27)
• InChIKey: RMMYLCCNSPRPSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8669486
• LogD (pH = 7.4): 2.8677661
• Log P: 2.8677776
• 摩尔折射率: 130.9122 cm^3
• 极化性: 41.770157 Å^3
• 极化表面积: 77.88 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.96
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5