4-{5-[(2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 598321
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H](c2nc(no2)c2ccncc2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC[C@H]1c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H17N7OS/c1-10-13-15(23(2)21-10)20-17(26-13)24-9-3-4-12(24)16-19-14(22-25-16)11-5-7-18-8-6-11/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1
• InChIKey: IPHNYBZVLBYSGL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[(2S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 1,3-dimethyl-5-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9445684
• LogD (pH = 7.4): 2.9451933
• Log P: 2.9452014
• 摩尔折射率: 119.8238 cm^3
• 极化性: 37.183884 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 3