(3S)-4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-3-ethylmorpholine

• ChemBase编号: 592903
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(c1c(n(nc1C)c1ccccc1)C)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1S(=O)(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H23N3O3S/c1-4-15-12-23-11-10-19(15)24(21,22)17-13(2)18-20(14(17)3)16-8-6-5-7-9-16/h5-9,15H,4,10-12H2,1-3H3/t15-/m0/s1
• InChIKey: FWCOYUSKJZBUNL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-3-ethylmorpholine
• IUPAC传统名: (3S)-4-(3,5-dimethyl-1-phenylpyrazol-4-ylsulfonyl)-3-ethylmorpholine
• 别名: (3S)-4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-3-ethylmorpholine

理论计算性质

JChem

• 极化性: 37.23206 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1639228
• LogD (pH = 7.4): 2.163975
• Log P: 2.1639757
• 摩尔折射率: 94.1295 cm^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.58