1-ethyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 406494
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C17H21N5O2/c1-4-22-15(9-11(2)21-22)17(23)18-8-7-16-19-13-6-5-12(24-3)10-14(13)20-16/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: PGRRZNFSJAFEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-5-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68560815
• LogD (pH = 7.4): 1.0394274
• Log P: 1.0468407
• 摩尔折射率: 102.1668 cm^3
• 极化性: 35.447655 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.6
• LOG S: -2.95
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6