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

• ChemBase编号: 675227
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1c(n2c(ncc2)C)cccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H22N6O/c1-11-16(12(2)23-22-11)17(19)18(25)21-10-14-6-4-5-7-15(14)24-9-8-20-13(24)3/h4-9,17H,10,19H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: ATAJNVFCWNQNHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3606455
• LogD (pH = 7.4): 0.025112703
• Log P: 0.45150512
• 摩尔折射率: 107.5105 cm^3
• 极化性: 37.355194 Å^3
• 极化表面积: 101.62 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: 4
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.41
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5