3-{4-[3-fluoro-5-(propan-2-yloxy)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

• ChemBase编号: 475237
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1cc(cc(c1)F)OC(C)C
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1cc(F)cc(c1)OC(C)C)C
• InChI: InChI=1S/C17H22FN3O2/c1-10(2)23-15-8-13(7-14(18)9-15)17-11(3)20-21(12(17)4)6-5-16(19)22/h7-10H,5-6H2,1-4H3,(H2,19,22)
• InChIKey: YCICIPMNOMAULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-fluoro-5-(propan-2-yloxy)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide
• IUPAC传统名: 3-[4-(3-fluoro-5-isopropoxyphenyl)-3,5-dimethylpyrazol-1-yl]propanamide
• 别名: 3-[4-(3-fluoro-5-isopropoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.242136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0442426
• LogD (pH = 7.4): 2.045711
• Log P: 2.0457299
• 摩尔折射率: 98.292 cm^3
• 极化性: 34.196 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: 2.62
• LOG S: -3.77
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 6