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

• ChemBase编号: 707659
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(C(=O)N2CCc3n(c(nn3)Cc3ccccc3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1)C
• InChI: InChI=1S/C20H23N5OS/c1-3-16-19(27-14(2)21-16)20(26)24-10-9-17-22-23-18(25(17)12-11-24)13-15-7-5-4-6-8-15/h4-8H,3,9-13H2,1-2H3
• InChIKey: DMFYRDWKUJFTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-4-ethyl-2-methyl-1,3-thiazole
• IUPAC传统名: 5-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-4-ethyl-2-methyl-1,3-thiazole
• 别名: 3-benzyl-7-[(4-ethyl-2-methyl-1,3-thiazol-5-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): 1.9823349
• LogD (pH = 7.4): 1.9827225
• Log P: 1.9827275
• 摩尔折射率: 107.4817 cm^3
• 极化性: 39.852776 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: 1.3
• LOG S: -3.09
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4