1-ethyl-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 335334
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C21H29N3O2/c1-5-16-8-7-9-18(11-16)26-19-13-23(14-19)21(25)20-12-17(10-15(3)4)22-24(20)6-2/h7-9,11-12,15,19H,5-6,10,13-14H2,1-4H3
• InChIKey: KKNAKNDAMMCDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-3-(2-methylpropyl)pyrazole
• 别名: 1-ethyl-5-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-3-isobutyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0296044
• LogD (pH = 7.4): 4.029682
• Log P: 4.029683
• 摩尔折射率: 114.7229 cm^3
• 极化性: 39.535656 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7