methyl 2-(5-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase编号: 512763
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1c(noc1C(C)C)N1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C16H23N5O3/c1-10(2)15-17-16(20-24-15)21-6-4-11(5-7-21)13-8-12(18-19-13)9-14(22)23-3/h8,10-11H,4-7,9H2,1-3H3,(H,18,19)
• InChIKey: QPHLJCZQEHTWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• IUPAC传统名: methyl 2-{5-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• 别名: methyl {5-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.115671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3914564
• LogD (pH = 7.4): 2.391599
• Log P: 2.3916016
• 摩尔折射率: 90.823 cm^3
• 极化性: 33.193882 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 0.59
• LOG S: -2.13
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6