N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 484695
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-21(9-7-14-11-19-20-12-14)16(23)13-22-10-8-18-17(22)15-5-3-2-4-6-15/h2-6,8,10-12H,7,9,13H2,1H3,(H,19,20)
• InChIKey: VAJRHLQMSDUVAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97643435
• LogD (pH = 7.4): 1.5202475
• Log P: 1.5389333
• 摩尔折射率: 99.7663 cm^3
• 极化性: 34.22175 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.97
• LOG S: -2.29
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6