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

• ChemBase编号: 409116
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c1-12-9-19-14(10-18-12)11-20-17(23)16-8-15(21-22(16)2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,23)
• InChIKey: QRTCXPBRKLJOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-phenylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.475018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9304399
• LogD (pH = 7.4): 0.930469
• Log P: 0.9304694
• 摩尔折射率: 97.9463 cm^3
• 极化性: 34.091 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.93
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4