ethyl 4-{[2-(naphthalen-1-ylmethyl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 382163
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-2-27-22(26)21-18(13-23-24-21)14-25-10-11-28-19(15-25)12-17-8-5-7-16-6-3-4-9-20(16)17/h3-9,13,19H,2,10-12,14-15H2,1H3,(H,23,24)
• InChIKey: NXMZDZCHUILYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(naphthalen-1-ylmethyl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[2-(naphthalen-1-ylmethyl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[2-(1-naphthylmethyl)-4-morpholinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 4.16
• LOG S: -4.17
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 109.2525 cm^3
• 极化性: 42.970913 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.965423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1067731
• LogD (pH = 7.4): 3.595917
• Log P: 3.6088395