N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 559697
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H21N5O2/c1-13-8-9-17-20(14(13)2)24-19(23-17)11-22-21(27)18-10-15(25-26-18)12-28-16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: KCYOUDXYFPEHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105341
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8896375
• LogD (pH = 7.4): 3.3166866
• Log P: 3.33514
• 摩尔折射率: 107.2343 cm^3
• 极化性: 41.36254 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.91
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6