1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(4-fluorophenoxy)piperidine

• ChemBase编号: 659978
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)Oc1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C21H28FN3O2/c1-4-25-20(14-17(23-25)13-15(2)3)21(26)24-11-9-19(10-12-24)27-18-7-5-16(22)6-8-18/h5-8,14-15,19H,4,9-13H2,1-3H3
• InChIKey: MVWURJNLBZOXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(4-fluorophenoxy)piperidine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(4-fluorophenoxy)piperidine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(4-fluorophenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.334235
• LogD (pH = 7.4): 3.3343134
• Log P: 3.3343143
• 摩尔折射率: 115.0279 cm^3
• 极化性: 39.288612 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.9
• LOG S: -4.4
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6