4-(3-cyclopropyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}-1H-1,2,4-triazol-1-yl)-3-methylpyridine

• ChemBase编号: 359436
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)c1n2c(nc(c2)C)sc1
• Canonical SMILES: Cc1cn2c(n1)scc2c1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C17H16N6S/c1-10-7-18-6-5-13(10)23-16(20-15(21-23)12-3-4-12)14-9-24-17-19-11(2)8-22(14)17/h5-9,12H,3-4H2,1-2H3
• InChIKey: AAJNYRIYLGBJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}-1H-1,2,4-triazol-1-yl)-3-methylpyridine
• IUPAC传统名: 4-(3-cyclopropyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}-1,2,4-triazol-1-yl)-3-methylpyridine
• 别名: 3-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-methylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8479161
• LogD (pH = 7.4): 2.4491053
• Log P: 2.852958
• 摩尔折射率: 115.5267 cm^3
• 极化性: 35.787453 Å^3
• 极化表面积: 60.9 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.54
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3