4-[1,3-dimethyl-4-(4-phenyl-1H-imidazol-5-yl)-1H-pyrazol-5-yl]morpholine

• ChemBase编号: 654110
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)c1c(nc[nH]1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1[nH]cnc1c1ccccc1)N1CCOCC1)C
• InChI: InChI=1S/C18H21N5O/c1-13-15(18(22(2)21-13)23-8-10-24-11-9-23)17-16(19-12-20-17)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,20)
• InChIKey: SYAPDEQCDJXLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1,3-dimethyl-4-(4-phenyl-1H-imidazol-5-yl)-1H-pyrazol-5-yl]morpholine
• IUPAC传统名: 4-[2,5-dimethyl-4-(5-phenyl-3H-imidazol-4-yl)pyrazol-3-yl]morpholine
• 别名: 4-[1,3-dimethyl-4-(4-phenyl-1H-imidazol-5-yl)-1H-pyrazol-5-yl]morpholine

理论计算性质

JChem

• Acid pKa: 12.161924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.82925
• LogD (pH = 7.4): 1.9905549
• Log P: 1.9931426
• 摩尔折射率: 105.042 cm^3
• 极化性: 37.865185 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.98
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3