N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 545005
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c2n(nc1)ccn2C)C
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H18N6O2/c1-20-6-7-23-16(20)12(10-19-23)15(24)18-9-11-4-5-13-14(8-11)22(3)17(25)21(13)2/h4-8,10H,9H2,1-3H3,(H,18,24)
• InChIKey: PAJJTSYPUOUDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.212123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1462933
• LogD (pH = 7.4): 1.1462929
• Log P: 1.1462935
• 摩尔折射率: 103.4076 cm^3
• 极化性: 34.17673 Å^3
• 极化表面积: 74.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.65
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3