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

• ChemBase编号: 686717
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1n[nH]c(c1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H21N5O3/c1-3-25-7-6-22-15-5-4-12(9-14(15)19-17(22)24)16(23)18-10-13-8-11(2)20-21-13/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,23)(H,19,24)(H,20,21)
• InChIKey: BRPKIQSKJBTBAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.726522
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8840828
• LogD (pH = 7.4): 0.88424385
• Log P: 0.8842479
• 摩尔折射率: 95.8054 cm^3
• 极化性: 34.709038 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: 1.03
• LOG S: -2.37
• 极化表面积: 104.8 Å^2
• 可自由旋转的化学键: 7