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

• ChemBase编号: 446833
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c2c(c3nc(C(=O)N4CCOCC4)cnc3)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H23N5O2/c1-14-4-5-17(20(10-14)26-16(3)11-15(2)24-26)18-12-22-13-19(23-18)21(27)25-6-8-28-9-7-25/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: BQKOZQPFIUCYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{6-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]pyrazine-2-carbonyl}morpholine
• 别名: 4-({6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]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): 1.9651953
• LogD (pH = 7.4): 1.966474
• Log P: 1.9664904
• 摩尔折射率: 107.2268 cm^3
• 极化性: 42.027622 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: 1.91
• LOG S: -3.58
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3