3-{4-[3-methoxy-5-(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

• ChemBase编号: 394445
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1cc(C(F)(F)F)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)c1c(C)nn(c1C)CCC(=O)N
• InChI: InChI=1S/C16H18F3N3O2/c1-9-15(10(2)22(21-9)5-4-14(20)23)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-8H,4-5H2,1-3H3,(H2,20,23)
• InChIKey: TXLIKLCQQOBIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-methoxy-5-(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide
• IUPAC传统名: 3-{4-[3-methoxy-5-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl}propanamide
• 别名: 3-{4-[3-methoxy-5-(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.056931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0059986
• LogD (pH = 7.4): 2.0074744
• Log P: 2.0074933
• 摩尔折射率: 94.8819 cm^3
• 极化性: 31.91139 Å^3
• 极化表面积: 70.14 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: 3.13
• LOG S: -4.36
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 6