1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase编号: 499415
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C2N(C(=O)Cc3nc(n[nH]3)c3cnccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-11-17(12(2)26-23-11)14-6-4-8-24(14)16(25)9-15-20-18(22-21-15)13-5-3-7-19-10-13/h3,5,7,10,14H,4,6,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: YKZNFDUWXNWAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethanone
• 别名: 3-(5-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H-1,2,4-triazol-3-yl)pyridine

理论计算性质

JChem

• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.5910378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4506977
• LogD (pH = 7.4): 1.252703
• Log P: 1.4609492
• 摩尔折射率: 107.5811 cm^3
• 极化性: 36.2906 Å^3

Provided by Chembridge

• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.73