4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 835789
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H25N3O3/c1-4-20(16-11-24-12-17(16)22)10-15-13(2)19(3)21(18(15)23)14-8-6-5-7-9-14/h5-9,16-17,22H,4,10-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: MYYFCTNEKIEDCV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 13.743891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.878038
• LogD (pH = 7.4): -0.111605614
• Log P: 0.61023736
• 摩尔折射率: 93.7312 cm^3
• 极化性: 35.899666 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.94
• 极化表面积: 59.63 Å^2
• 可自由旋转的化学键: 5