[4-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)morpholin-2-yl]methanamine

• ChemBase编号: 388228
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-20(22(27)25-12-13-28-19(14-23)15-25)21(17-8-4-2-5-9-17)24-26(16)18-10-6-3-7-11-18/h2-11,19H,12-15,23H2,1H3
• InChIKey: PVUZUGGKHQCDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)morpholin-2-yl]methanamine
• IUPAC传统名: [4-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)morpholin-2-yl]methanamine
• 别名: ({4-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]-2-morpholinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28229314
• LogD (pH = 7.4): 0.99862915
• Log P: 2.6339765
• 摩尔折射率: 109.8999 cm^3
• 极化性: 43.683235 Å^3
• 极化表面积: 73.38 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.9
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4