N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 748856
• 分子式: C16H19ClFN3O
• 平均质量: 323.7929632
• 单一同位素质量: 323.12006814
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc(c(cc1)F)Cl
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc(c(c1)Cl)F)C(C)C
• InChI: InChI=1S/C16H19ClFN3O/c1-4-21-15(8-14(20-21)10(2)3)16(22)19-9-11-5-6-13(18)12(17)7-11/h5-8,10H,4,9H2,1-3H3,(H,19,22)
• InChIKey: OBYPHYAISSBAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-(3-chloro-4-fluorobenzyl)-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.375813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.598272
• LogD (pH = 7.4): 3.5983424
• Log P: 3.5983434
• 摩尔折射率: 96.9893 cm^3
• 极化性: 32.06306 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.4
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5