4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase编号: 453266
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: n12c(nnc1CCN(C(=O)c1nc(sc1)c1sccc1)CC2)C(C)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C17H19N5OS2/c1-11(2)15-20-19-14-5-6-21(7-8-22(14)15)17(23)12-10-25-16(18-12)13-4-3-9-24-13/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: RPOPNHDHYOTVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC传统名: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2-(thiophen-2-yl)-1,3-thiazole
• 别名: 3-isopropyl-7-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4918234
• LogD (pH = 7.4): 2.4922626
• Log P: 2.4922683
• 摩尔折射率: 110.1375 cm^3
• 极化性: 37.56562 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -4.81
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2