N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 484803
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN5O/c1-4-25-13(3)16(12(2)24-25)9-10-21-19(26)18-11-17(22-23-18)14-5-7-15(20)8-6-14/h5-8,11H,4,9-10H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: KEYRZPGRPDMOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.433065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5738528
• LogD (pH = 7.4): 2.5723214
• Log P: 2.5762587
• 摩尔折射率: 111.3394 cm^3
• 极化性: 37.787895 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6