2-(2-methyl-1H-imidazol-1-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 634764
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)Cn1c(ncc1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C(C)C)Cn1ccnc1C
• InChI: InChI=1S/C18H21N5O/c1-13(2)16-11-17(23(21-16)15-7-5-4-6-8-15)20-18(24)12-22-10-9-19-14(22)3/h4-11,13H,12H2,1-3H3,(H,20,24)
• InChIKey: XQECOXVANRWMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-(5-isopropyl-2-phenylpyrazol-3-yl)-2-(2-methylimidazol-1-yl)acetamide
• 别名: N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.7761965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6603136
• LogD (pH = 7.4): 2.4454215
• Log P: 2.6638036
• 摩尔折射率: 94.12 cm^3
• 极化性: 35.90081 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: 2.68
• LOG S: -3.85
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5