N-[(7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide

• ChemBase编号: 718005
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCc2n(c(nn2)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H18N6O2S/c1-10(23)17-9-15-20-19-14-2-4-21(5-6-22(14)15)16(24)12-8-13-11(18-12)3-7-25-13/h3,7-8,18H,2,4-6,9H2,1H3,(H,17,23)
• InChIKey: QSHFKVBJWYNTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• 别名: N-{[7-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.810721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.797862
• LogD (pH = 7.4): -0.79926497
• Log P: -0.79778737
• 摩尔折射率: 94.7656 cm^3
• 极化性: 35.965588 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.28
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3