1-{1-[2-(2-ethylphenoxy)ethyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 845624
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(nc(cc1C)C)C1CN(CC1)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H27N3O/c1-4-17-7-5-6-8-19(17)23-12-11-21-10-9-18(14-21)22-16(3)13-15(2)20-22/h5-8,13,18H,4,9-12,14H2,1-3H3
• InChIKey: YERVJEGRMBEWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2-ethylphenoxy)ethyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[2-(2-ethylphenoxy)ethyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[2-(2-ethylphenoxy)ethyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31558618
• LogD (pH = 7.4): 2.0377676
• Log P: 3.3009233
• 摩尔折射率: 105.4827 cm^3
• 极化性: 36.312775 Å^3
• 极化表面积: 30.29 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: 3.92
• LOG S: -3.83
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6