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

• ChemBase编号: 404599
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(n[nH]c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C15H21N5O3/c1-9(2)13-17-14(23-19-13)11-5-4-6-20(11)8-10-7-16-18-12(10)15(21)22-3/h7,9,11H,4-6,8H2,1-3H3,(H,16,18)
• InChIKey: RUAZKBUWFDSTCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9123598
• LogD (pH = 7.4): 2.2083526
• Log P: 2.214983
• 摩尔折射率: 85.6092 cm^3
• 极化性: 31.80013 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: 0.16
• LOG S: -1.96
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6