2-(2,2-diphenylethyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 623229
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2CC(CC(c3ccccc3)c3ccccc3)OCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-14-22(25-24-17)23(27)26-12-13-28-20(16-26)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,20-21H,12-13,15-16H2,1H3,(H,24,25)
• InChIKey: YQROXNINEGPHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-diphenylethyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(2,2-diphenylethyl)-4-(5-methyl-2H-pyrazole-3-carbonyl)morpholine
• 别名: 2-(2,2-diphenylethyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.843271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3464036
• LogD (pH = 7.4): 3.34506
• Log P: 3.3465862
• 摩尔折射率: 110.4431 cm^3
• 极化性: 41.861115 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5