2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 707097
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)n1cccn1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C21H21N5O2/c1-15-6-7-18-19(10-15)25-20(24-18)13-28-14-21(27)22-12-16-4-2-5-17(11-16)26-9-3-8-23-26/h2-11H,12-14H2,1H3,(H,22,27)(H,24,25)
• InChIKey: ZKXXVKIZSHHSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.398968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3159635
• LogD (pH = 7.4): 2.4252334
• Log P: 2.426877
• 摩尔折射率: 106.6816 cm^3
• 极化性: 42.347935 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7