N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 631957
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C17H19N5O/c1-12-4-6-13(7-5-12)14-10-15(20-19-14)17(23)22(3)11-16-18-8-9-21(16)2/h4-10H,11H2,1-3H3,(H,19,20)
• InChIKey: JJEXNLFTNYRNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.066366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.39604
• LogD (pH = 7.4): 1.9261833
• Log P: 1.944766
• 摩尔折射率: 90.0912 cm^3
• 极化性: 34.533592 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.49
• LOG S: -1.88
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4