4-(5-methyl-1H-pyrazole-3-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 405114
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-14-11-19(22-21-14)20(24)23-9-10-25-17(13-23)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,11,17H,9-10,12-13H2,1H3,(H,21,22)
• InChIKey: GTPOCOGPXUEROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1H-pyrazole-3-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-(5-methyl-1H-pyrazole-3-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.883265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0047045
• LogD (pH = 7.4): 3.0045724
• Log P: 3.0047116
• 摩尔折射率: 97.9574 cm^3
• 极化性: 38.01373 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3