N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-ethenyl-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 476808
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(c(c3)C)C)C)cn(nc1)C=C
• Canonical SMILES: C=Cn1ncc(c1)C(=O)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C17H19N5O/c1-5-22-9-13(8-18-22)17(23)21(4)10-16-19-14-6-11(2)12(3)7-15(14)20-16/h5-9H,1,10H2,2-4H3,(H,19,20)
• InChIKey: HWHQUXZQXKRCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-ethenyl-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-ethenyl-N-methylpyrazole-4-carboxamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-1-vinyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.949156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9388099
• LogD (pH = 7.4): 2.3066401
• Log P: 2.3145132
• 摩尔折射率: 100.4579 cm^3
• 极化性: 34.607487 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: 1.49
• LOG S: -2.73
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4