N-{1-[7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

• ChemBase编号: 706559
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: c1(n2c(nn1)CCN(Cc1cocc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cocc1)NS(=O)(=O)C)C
• InChI: InChI=1S/C16H25N5O3S/c1-12(2)15(19-25(3,22)23)16-18-17-14-4-6-20(7-8-21(14)16)10-13-5-9-24-11-13/h5,9,11-12,15,19H,4,6-8,10H2,1-3H3
• InChIKey: HLIGMKHYGMEPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide
• IUPAC传统名: N-{1-[7-(furan-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide
• 别名: N-{1-[7-(3-furylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.89284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0440977
• LogD (pH = 7.4): -0.37487084
• Log P: 0.031849615
• 摩尔折射率: 96.1865 cm^3
• 极化性: 37.15033 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.51
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4