N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 657952
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1c([nH]nc1C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O3/c1-4-26-8-7-23-16-6-5-13(9-15(16)20-18(23)25)17(24)19-10-14-11(2)21-22-12(14)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: GXUTVZUYAWNBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.738019
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9313189
• LogD (pH = 7.4): 0.93410856
• Log P: 0.93414617
• 摩尔折射率: 100.9191 cm^3
• 极化性: 36.46321 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.94
• 极化表面积: 104.8 Å^2
• 可自由旋转的化学键: 7