N-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-4-methyl-1,3-thiazol-2-yl)acetamide

• ChemBase编号: 817338
• 分子式: C13H17N5O3S2
• 平均质量: 355.43578
• 单一同位素质量: 355.07728143
• SMILES: c1(S(=O)(=O)N2Cc3n(cnc3)CCC2)sc(nc1C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc(c(s1)S(=O)(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C13H17N5O3S2/c1-9-12(22-13(15-9)16-10(2)19)23(20,21)18-5-3-4-17-8-14-6-11(17)7-18/h6,8H,3-5,7H2,1-2H3,(H,15,16,19)
• InChIKey: MJWCOKSVRIDBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-4-methyl-1,3-thiazol-2-yl)acetamide
• IUPAC传统名: N-(5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-4-methyl-1,3-thiazol-2-yl)acetamide
• 别名: N-[5-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylsulfonyl)-4-methyl-1,3-thiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.605438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93050426
• LogD (pH = 7.4): -0.48928696
• Log P: -0.4571369
• 摩尔折射率: 86.5434 cm^3
• 极化性: 33.28244 Å^3
• 极化表面积: 97.19 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: 1
• Log P: 0.04
• LOG S: -3.14
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 2