2-{3-[3-(5-ethylpyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 687796
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1n(CC(=O)N2CCOCC2)ccc1c1cc(c2ncc(cn2)CC)ccc1
• Canonical SMILES: CCc1cnc(nc1)c1cccc(c1)c1ccn(n1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C21H23N5O2/c1-2-16-13-22-21(23-14-16)18-5-3-4-17(12-18)19-6-7-26(24-19)15-20(27)25-8-10-28-11-9-25/h3-7,12-14H,2,8-11,15H2,1H3
• InChIKey: SIRANVPACPFQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(5-ethylpyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{3-[3-(5-ethylpyrimidin-2-yl)phenyl]pyrazol-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: 4-({3-[3-(5-ethyl-2-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}acetyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6156185
• LogD (pH = 7.4): 2.61575
• Log P: 2.6157517
• 摩尔折射率: 128.2179 cm^3
• 极化性: 42.399582 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5