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

• ChemBase编号: 426273
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(c(c[nH]n1)CN(Cc1cc(no1)c1cnccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C16H17N5O3/c1-21(9-12-8-18-19-15(12)16(22)23-2)10-13-6-14(20-24-13)11-4-3-5-17-7-11/h3-8H,9-10H2,1-2H3,(H,18,19)
• InChIKey: YCPKCQKZVGDXME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33485973
• LogD (pH = 7.4): 1.1963806
• Log P: 1.2325767
• 摩尔折射率: 88.4808 cm^3
• 极化性: 34.261063 Å^3
• 极化表面积: 97.14 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: 7
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.8
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7