4-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 371883
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H29N5O/c1-15-18(20(27)26(25(15)6)17-10-8-7-9-11-17)14-24(5)13-16-12-19(23-22-16)21(2,3)4/h7-12H,13-14H2,1-6H3,(H,22,23)
• InChIKey: FCAJGFIMLLTNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2717862
• LogD (pH = 7.4): 2.7296162
• Log P: 2.9220626
• 摩尔折射率: 110.7468 cm^3
• 极化性: 41.63322 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 6