N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 362359
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1c(ncc1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1ccnc1C
• InChI: InChI=1S/C14H21N5O/c1-10-15-6-7-19(10)9-13(20)16-12-8-11(14(2,3)4)17-18(12)5/h6-8H,9H2,1-5H3,(H,16,20)
• InChIKey: JDVDORRGJPQPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-(2-methylimidazol-1-yl)acetamide
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.088465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55820876
• LogD (pH = 7.4): 1.3434762
• Log P: 1.5618595
• 摩尔折射率: 89.1627 cm^3
• 极化性: 29.248919 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.14
• LOG S: -2.19
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4