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

• ChemBase编号: 666070
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: n1c(noc1CN(Cc1c(n[nH]c1)C(=O)OC)C)c1ncccc1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H16N6O3/c1-21(8-10-7-17-19-13(10)15(22)23-2)9-12-18-14(20-24-12)11-5-3-4-6-16-11/h3-7H,8-9H2,1-2H3,(H,17,19)
• InChIKey: JFISWZYGVDQKRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.212804
• LogD (pH = 7.4): 1.470558
• Log P: 1.4762521
• 摩尔折射率: 97.3793 cm^3
• 极化性: 32.768967 Å^3
• 极化表面积: 110.03 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: 8
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.22
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 7