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

• ChemBase编号: 403587
• 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)N(CCc1c[nH]nc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C18H23N5O3/c1-3-26-9-8-23-16-5-4-14(10-15(16)21-18(23)25)17(24)22(2)7-6-13-11-19-20-12-13/h4-5,10-12H,3,6-9H2,1-2H3,(H,19,20)(H,21,25)
• InChIKey: CSKIGSQVNBSHPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.732598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1154109
• LogD (pH = 7.4): 1.1155483
• Log P: 1.115552
• 摩尔折射率: 100.8296 cm^3
• 极化性: 36.618378 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.33
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 8