4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 600830
• 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)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCOC(C1)Cc1cccc(c1)F)CC(C)C
• InChI: InChI=1S/C21H28FN3O2/c1-4-25-20(13-18(23-25)10-15(2)3)21(26)24-8-9-27-19(14-24)12-16-6-5-7-17(22)11-16/h5-7,11,13,15,19H,4,8-10,12,14H2,1-3H3
• InChIKey: NMTFYLIJDSDWBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5364254
• LogD (pH = 7.4): 3.536503
• Log P: 3.536504
• 摩尔折射率: 115.156 cm^3
• 极化性: 39.30251 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: 2.22
• LOG S: -3.82
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6