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

• ChemBase编号: 502374
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C23H27N3O2/c1-16-17(2)24-25-22(16)10-11-23(27)26-12-13-28-20(15-26)14-19-8-5-7-18-6-3-4-9-21(18)19/h3-9,20H,10-15H2,1-2H3,(H,24,25)
• InChIKey: FVQAKZCKOUKVNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2516356
• LogD (pH = 7.4): 3.252903
• Log P: 3.2529192
• 摩尔折射率: 111.4963 cm^3
• 极化性: 43.67784 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5