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

• ChemBase编号: 526414
• 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)NCCc1c([nH]nc1C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5O3/c1-4-27-10-9-24-17-6-5-14(11-16(17)21-19(24)26)18(25)20-8-7-15-12(2)22-23-13(15)3/h5-6,11H,4,7-10H2,1-3H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: BTJPOGRRLLIXKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736594
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.219414
• LogD (pH = 7.4): 1.2227626
• Log P: 1.2228074
• 摩尔折射率: 105.6741 cm^3
• 极化性: 38.29811 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -3.46
• 极化表面积: 104.8 Å^2
• 可自由旋转的化学键: 8