4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2-propyl-1,3-thiazole

• ChemBase编号: 617635
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n12c(nnc1CCN(C(=O)c1nc(sc1)CCC)CC2)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-2-6-17-20-15(13-26-17)19(25)23-10-9-16-21-22-18(24(16)12-11-23)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3
• InChIKey: MGTKWVVXPKOPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2-propyl-1,3-thiazole
• IUPAC传统名: 4-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2-propyl-1,3-thiazole
• 别名: 3-phenyl-7-[(2-propyl-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): 2.6165557
• LogD (pH = 7.4): 2.6167006
• Log P: 2.6167026
• 摩尔折射率: 113.2741 cm^3
• 极化性: 38.83387 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.4
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4