3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-ethylmorpholin-4-yl]propan-1-one

• ChemBase编号: 358731
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H23N3O2/c1-4-12-9-19-8-7-17(12)14(18)6-5-13-10(2)15-16-11(13)3/h12H,4-9H2,1-3H3,(H,15,16)/t12-/m0/s1
• InChIKey: GKXRXWHZPQSLMC-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-ethylmorpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-ethylmorpholin-4-yl]propan-1-one
• 别名: (3S)-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-ethylmorpholine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.048258
• LogD (pH = 7.4): 1.0516415
• Log P: 1.0516847
• 摩尔折射率: 75.0281 cm^3
• 极化性: 28.41802 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4