N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 315104
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C17H20FN5O/c1-4-7-23-11(2)13(9-19-23)17(24)22(3)10-16-20-14-6-5-12(18)8-15(14)21-16/h5-6,8-9H,4,7,10H2,1-3H3,(H,20,21)
• InChIKey: PFOGXSJWPQPIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8548294
• LogD (pH = 7.4): 2.002227
• Log P: 2.0045896
• 摩尔折射率: 101.322 cm^3
• 极化性: 34.437115 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.65
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5