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

• ChemBase编号: 556118
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1c(nn(c1)C)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-5-27-9-8-24-17-7-6-14(10-16(17)20-19(24)26)18(25)22(3)11-15-12-23(4)21-13(15)2/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,20,26)
• InChIKey: MSEXRLXIYCLTLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.74454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0812314
• LogD (pH = 7.4): 1.0819262
• Log P: 1.081937
• 摩尔折射率: 115.8821 cm^3
• 极化性: 38.294327 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.15
• LOG S: -2.63
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 7