1-ethyl-4-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 361068
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(onc1C(C)C)C1N(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O/c1-4-21-10-13(8-14(21)9-18)11-22-7-5-6-15(22)17-19-16(12(2)3)20-23-17/h8,10,12,15H,4-7,11H2,1-3H3
• InChIKey: CPBOKURHHNPQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1121883
• LogD (pH = 7.4): 3.1456418
• Log P: 3.2037737
• 摩尔折射率: 90.2717 cm^3
• 极化性: 33.626987 Å^3
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.91
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 5