{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 450585
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(noc1CN(Cc1nc([nH]c1)CC1CCCC1)C)c1ccncc1
• Canonical SMILES: CN(Cc1c[nH]c(n1)CC1CCCC1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-25(12-16-11-21-17(22-16)10-14-4-2-3-5-14)13-18-23-19(24-26-18)15-6-8-20-9-7-15/h6-9,11,14H,2-5,10,12-13H2,1H3,(H,21,22)
• InChIKey: IZCCTZISWOPQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.259227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5381446
• LogD (pH = 7.4): 2.6232076
• Log P: 2.697788
• 摩尔折射率: 110.4602 cm^3
• 极化性: 38.518616 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.92
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7