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

• ChemBase编号: 639744
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C)C
• InChI: InChI=1S/C18H22FN5O/c1-4-5-13-11-16(24(3)22-13)18(25)23(2)9-8-17-20-14-7-6-12(19)10-15(14)21-17/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,21)
• InChIKey: IRXGFWYLKJYUCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.129047
• LogD (pH = 7.4): 2.3552675
• Log P: 2.3591864
• 摩尔折射率: 105.296 cm^3
• 极化性: 36.274593 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6