2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 439077
• 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)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-13-9-16(18)23(21-13)12-17(24)19-8-7-14-10-20-22(11-14)15-5-3-2-4-6-15/h2-6,9-11H,7-8,12,18H2,1H3,(H,19,24)
• InChIKey: YFHPGXLXMAXTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.155594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7636195
• LogD (pH = 7.4): 0.7862149
• Log P: 0.7865107
• 摩尔折射率: 104.0394 cm^3
• 极化性: 35.274662 Å^3
• 极化表面积: 90.76 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: 2
• Log P: 0.96
• LOG S: -2.38
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 6