1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 404948
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c2cc(n(n2)C)C(=O)NCc2ncc(nc2)C)c(nn(c1C)C)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H21N7O/c1-10-7-19-13(8-18-10)9-20-17(25)15-6-14(22-24(15)5)16-11(2)21-23(4)12(16)3/h6-8H,9H2,1-5H3,(H,20,25)
• InChIKey: IOBLQABWMXFNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-[(5-methylpyrazin-2-yl)methyl]-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.448376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31178063
• LogD (pH = 7.4): -0.31075224
• Log P: -0.31073907
• 摩尔折射率: 116.5909 cm^3
• 极化性: 36.19902 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.67
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4