2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 520853
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H25N3O2/c1-13-20(15(3)24)14(2)23(21-13)12-19(25)22(4)18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,18H,7,9,11-12H2,1-4H3
• InChIKey: CUERDDWQFLSHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1208212
• LogD (pH = 7.4): 2.1213372
• Log P: 2.1213439
• 摩尔折射率: 109.6 cm^3
• 极化性: 37.284943 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.22
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4