2-{4-[4-(hydroxymethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 525046
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nc(c(c1C)c1ccc(cc1)CO)C)CC(=O)Nc1cc(nn1C)C(C)C
• Canonical SMILES: OCc1ccc(cc1)c1c(C)nn(c1C)CC(=O)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C21H27N5O2/c1-13(2)18-10-19(25(5)24-18)22-20(28)11-26-15(4)21(14(3)23-26)17-8-6-16(12-27)7-9-17/h6-10,13,27H,11-12H2,1-5H3,(H,22,28)
• InChIKey: NDJNKXNACVTQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(hydroxymethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-{4-[4-(hydroxymethyl)phenyl]-3,5-dimethylpyrazol-1-yl}-N-(5-isopropyl-2-methylpyrazol-3-yl)acetamide
• 别名: 2-{4-[4-(hydroxymethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.051813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.414577
• LogD (pH = 7.4): 2.4162197
• Log P: 2.4162416
• 摩尔折射率: 132.9662 cm^3
• 极化性: 42.549313 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.46
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6