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

• ChemBase编号: 677481
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: c1(n2c(nn1)CCN(CC2)CCCc1ccccc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)CCCc1ccccc1)NS(=O)(=O)C)C
• InChI: InChI=1S/C20H31N5O2S/c1-16(2)19(23-28(3,26)27)20-22-21-18-11-13-24(14-15-25(18)20)12-7-10-17-8-5-4-6-9-17/h4-6,8-9,16,19,23H,7,10-15H2,1-3H3
• InChIKey: HCXRZJBFFWPHPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.907778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2129128
• LogD (pH = 7.4): 0.54414696
• Log P: 1.4713596
• 摩尔折射率: 113.0291 cm^3
• 极化性: 43.83304 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6