methyl 4-({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 701544
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c(c[nH]n1)CN(Cc1cc(no1)c1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4O3/c1-21(10-13-9-18-19-16(13)17(22)23-2)11-14-8-15(20-24-14)12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: PSTJNLQRBJBLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-({methyl[(3-phenyl-5-isoxazolyl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5646724
• LogD (pH = 7.4): 2.4139361
• Log P: 2.4502492
• 摩尔折射率: 90.6377 cm^3
• 极化性: 35.14317 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.58
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7