N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 332852
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c([nH]c2c1cc(cc2)OC)CNC(=O)CN1N=C(CC1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C15H19N5O2/c1-10-5-6-20(19-10)9-15(21)16-8-14-17-12-4-3-11(22-2)7-13(12)18-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: BWKKGFNSOZVKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.784357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.543769
• LogD (pH = 7.4): -0.2578357
• Log P: -0.25247923
• 摩尔折射率: 81.6024 cm^3
• 极化性: 32.680737 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5