2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-yl)acetamide

• ChemBase编号: 486219
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H18N4O2/c1-10-6-14(16)19(18-10)8-15(20)17-12-7-11-4-2-3-5-13(11)21-9-12/h2-6,12H,7-9,16H2,1H3,(H,17,20)
• InChIKey: YAYKDBMOPBQESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-yl)acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-yl)acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.494604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4084119
• LogD (pH = 7.4): 0.43096745
• Log P: 0.43126303
• 摩尔折射率: 89.8421 cm^3
• 极化性: 30.002604 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.74
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 3