N,N-dimethyl-6-[3-(1-{[(propan-2-yl)carbamoyl]methyl}-1H-pyrazol-3-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 536324
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1n(CC(=O)NC(C)C)ccc1c1cc(c2nc(C(=O)N(C)C)cnc2)ccc1
• Canonical SMILES: CC(NC(=O)Cn1ccc(n1)c1cccc(c1)c1cncc(n1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H24N6O2/c1-14(2)23-20(28)13-27-9-8-17(25-27)15-6-5-7-16(10-15)18-11-22-12-19(24-18)21(29)26(3)4/h5-12,14H,13H2,1-4H3,(H,23,28)
• InChIKey: UIGRZBDFNWEACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[3-(1-{[(propan-2-yl)carbamoyl]methyl}-1H-pyrazol-3-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-{1-[(isopropylcarbamoyl)methyl]pyrazol-3-yl}phenyl)-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-(3-{1-[2-(isopropylamino)-2-oxoethyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.264625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3837628
• LogD (pH = 7.4): 1.3838537
• Log P: 1.3838549
• 摩尔折射率: 120.6467 cm^3
• 极化性: 44.188217 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.75
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6