3-methyl-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1-phenyl-1H-pyrazol-5-amine

• ChemBase编号: 777652
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(nc(c1c1ccc(C(N2CCOCC2)C)cc1)C)c1ccccc1)N
• Canonical SMILES: Cc1nn(c(c1c1ccc(cc1)C(N1CCOCC1)C)N)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16-21(22(23)26(24-16)20-6-4-3-5-7-20)19-10-8-18(9-11-19)17(2)25-12-14-27-15-13-25/h3-11,17H,12-15,23H2,1-2H3
• InChIKey: YNPDSNNDOPZSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1-phenyl-1H-pyrazol-5-amine
• IUPAC传统名: 5-methyl-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-2-phenylpyrazol-3-amine
• 别名: 3-methyl-4-[4-(1-morpholin-4-ylethyl)phenyl]-1-phenyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2505393
• LogD (pH = 7.4): 2.8888376
• Log P: 3.2374961
• 摩尔折射率: 110.1371 cm^3
• 极化性: 43.864407 Å^3
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.67
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 4