N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-[4-methyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 637467
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)Cn1nc(c(c1)C)c1sccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1cc(c(n1)c1cccs1)C
• InChI: InChI=1S/C19H23N5OS/c1-14-12-23(22-19(14)16-8-5-11-26-16)13-18(25)21-17-9-10-20-24(17)15-6-3-2-4-7-15/h5,8-12,15H,2-4,6-7,13H2,1H3,(H,21,25)
• InChIKey: FMEXTXPRWDQSCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9533648
• LogD (pH = 7.4): 3.9534557
• Log P: 3.9534578
• 摩尔折射率: 125.1895 cm^3
• 极化性: 40.039497 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.98
• LOG S: -5.29
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5