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

• ChemBase编号: 850451
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC)C
• InChI: InChI=1S/C17H21N5O2/c1-4-5-11-8-15(22(2)21-11)17(23)18-10-16-19-13-7-6-12(24-3)9-14(13)20-16/h6-9H,4-5,10H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: NDWDBMOFSVONJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.415079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3822329
• LogD (pH = 7.4): 1.5944942
• Log P: 1.5981245
• 摩尔折射率: 101.9467 cm^3
• 极化性: 35.446533 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: 1.93
• LOG S: -3.24
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6