N,4-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 459399
• 分子式: C13H12N6O2S
• 平均质量: 316.33838
• 单一同位素质量: 316.07424465
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ncccc2)C)c(nns1)C
• Canonical SMILES: CN(C(=O)c1snnc1C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C13H12N6O2S/c1-8-11(22-18-16-8)13(20)19(2)7-10-15-12(17-21-10)9-5-3-4-6-14-9/h3-6H,7H2,1-2H3
• InChIKey: KVHVAOKELNZMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: N,4-dimethyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1379358
• LogD (pH = 7.4): 1.1379359
• Log P: 1.1379359
• 摩尔折射率: 91.0413 cm^3
• 极化性: 29.774628 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.97
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4