{4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}methanol

• ChemBase编号: 610023
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(C(=O)N2C(COCC2)CO)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: OCC1COCCN1C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C17H21N3O5/c1-23-15-4-2-3-5-16(15)25-10-12-8-14(19-18-12)17(22)20-6-7-24-11-13(20)9-21/h2-5,8,13,21H,6-7,9-11H2,1H3,(H,18,19)
• InChIKey: ZIWPWNGPLXGXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}methanol
• 别名: [4-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)morpholin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.072377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44155633
• LogD (pH = 7.4): 0.44066897
• Log P: 0.44156888
• 摩尔折射率: 90.6987 cm^3
• 极化性: 34.48237 Å^3
• 极化表面积: 96.91 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: 6
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.71
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 6