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

• ChemBase编号: 762622
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1n[nH]c(c1)C1CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H23N5O3/c1-2-27-8-7-24-17-6-5-13(9-16(17)21-19(24)26)18(25)20-11-14-10-15(23-22-14)12-3-4-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: VCDNMAKBVWOVOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.3080137
• Log P: 1.3080173
• 摩尔折射率: 102.9988 cm^3
• 极化性: 37.656204 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.714555
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3078948

Provided by Chembridge

• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 104.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 3