5-amino-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 467618
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(cc([nH]n1)N)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1n[nH]c(c1)N)C
• InChI: InChI=1S/C17H20N6O/c1-11-7-12(2)23(21-11)14-6-4-5-13(8-14)10-22(3)17(24)15-9-16(18)20-19-15/h4-9H,10H2,1-3H3,(H3,18,19,20)
• InChIKey: GIUNAOHNWFSAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.661662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3614786
• LogD (pH = 7.4): 1.3626114
• Log P: 1.3628607
• 摩尔折射率: 94.9144 cm^3
• 极化性: 34.989124 Å^3
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.1
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4