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

• ChemBase编号: 791878
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1C(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H21N5O/c1-12-10-17(22-21-12)11-13(2)23-9-8-19-18(23)15-4-6-16(7-5-15)20-14(3)24/h4-10,13H,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: YRGHIXIQWGTIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazol-2-yl}phenyl)acetamide
• 别名: N-(4-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.975937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.300913
• LogD (pH = 7.4): 1.8762295
• Log P: 1.8974956
• 摩尔折射率: 105.9273 cm^3
• 极化性: 35.811443 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.9
• LOG S: -3.18
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5