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

• ChemBase编号: 317198
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-13(10-16-11-14(2)21-22-16)20-17(24)12-23-9-8-19-18(23)15-6-4-3-5-7-15/h3-9,11,13H,10,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: IPHGQLYXQVYQSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.73182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9907892
• LogD (pH = 7.4): 1.535799
• Log P: 1.554502
• 摩尔折射率: 103.8678 cm^3
• 极化性: 35.983994 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.8
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6