1-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 820994
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N(CCc1[nH]c2c(n1)cc(cc2)F)C)C
• InChI: InChI=1S/C18H22FN5O/c1-5-24-12(3)17(11(2)22-24)18(25)23(4)9-8-16-20-14-7-6-13(19)10-15(14)21-16/h6-7,10H,5,8-9H2,1-4H3,(H,20,21)
• InChIKey: UDNCFWNDRLZVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N,3,5-trimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.45

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.882202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6199442
• LogD (pH = 7.4): 1.8465266
• Log P: 1.8504502
• 摩尔折射率: 106.0889 cm^3
• 极化性: 36.19633 Å^3
• 极化表面积: 66.81 Å^2