7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 833718
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCc2n(c(nn2)C2OCCC2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C16H18N6O2S/c23-15(11-10-21-7-9-25-16(21)17-11)20-4-3-13-18-19-14(22(13)6-5-20)12-2-1-8-24-12/h7,9-10,12H,1-6,8H2
• InChIKey: FWGGRSBXORZUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-(tetrahydrofuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.051601093
• LogD (pH = 7.4): 0.051671285
• Log P: 0.05167218
• 摩尔折射率: 104.9303 cm^3
• 极化性: 34.434914 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.95
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2