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

• ChemBase编号: 352989
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-12-10-14(18)23(21-12)11-15(24)20-16(13-6-4-3-5-7-13)17-19-8-9-22(17)2/h3-10,16H,11,18H2,1-2H3,(H,20,24)
• InChIKey: ASZIOEFYFJXWOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.084779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05252426
• LogD (pH = 7.4): 0.51470596
• Log P: 0.5268329
• 摩尔折射率: 102.4591 cm^3
• 极化性: 34.528095 Å^3
• 极化表面积: 90.76 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: 1.07
• LOG S: -2.48
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 5