3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 848493
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(OCC1)CCc1ccccc1)C)C
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-16(2)21-22-19(15)10-11-20(24)23-12-13-25-18(14-23)9-8-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3,(H,21,22)
• InChIKey: MAZIJUIAVARDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8857856
• LogD (pH = 7.4): 2.8860216
• Log P: 2.8860245
• 摩尔折射率: 99.75 cm^3
• 极化性: 37.924545 Å^3
• 极化表面积: 58.22 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: 3.48
• LOG S: -4.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6