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

• ChemBase编号: 585461
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1C1CCN(Cc2c(n[nH]c2)C(=O)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-26-19(25)16-15(11-20-22-16)12-24-9-7-14(8-10-24)18-21-17(23-27-18)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,20,22)
• InChIKey: HDEWGDMSZCGSBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4517102
• LogD (pH = 7.4): 2.7386317
• Log P: 2.8567278
• 摩尔折射率: 112.2055 cm^3
• 极化性: 38.334206 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: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.73
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6