4-{6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carbonyl}morpholine

• ChemBase编号: 550527
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nc(cc1C)C)c1cc(c2nc(C(=O)N3CCOCC3)cnc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H21N5O2/c1-14-10-15(2)25(23-14)17-5-3-4-16(11-17)18-12-21-13-19(22-18)20(26)24-6-8-27-9-7-24/h3-5,10-13H,6-9H2,1-2H3
• InChIKey: FELUBPPGBZMGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]pyrazine-2-carbonyl}morpholine
• 别名: 4-({6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazin-2-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4517549
• LogD (pH = 7.4): 1.4530524
• Log P: 1.453069
• 摩尔折射率: 102.1856 cm^3
• 极化性: 40.259495 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.92
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3