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

• ChemBase编号: 589476
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(n[nH]c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-25-18(24)15-13(10-19-21-15)11-23-9-5-8-14(23)17-20-16(22-26-17)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,19,21)
• InChIKey: FCRAIJSQUQRSGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.254639
• LogD (pH = 7.4): 2.8546336
• Log P: 2.8726912
• 摩尔折射率: 107.1945 cm^3
• 极化性: 36.57422 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: 1.79
• LOG S: -2.3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6