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

• ChemBase编号: 476052
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1C)C)C)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C21H33N5O2S/c1-14(2)20(24-29(6,27)28)21-23-22-19-7-8-25(9-10-26(19)21)13-18-12-16(4)15(3)11-17(18)5/h11-12,14,20,24H,7-10,13H2,1-6H3
• InChIKey: ALRQIXCJEXXWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(2,4,5-trimethylphenyl)methyl]-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-[(2,4,5-trimethylphenyl)methyl]-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-(2,4,5-trimethylbenzyl)-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: 9.896078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.01342438
• LogD (pH = 7.4): 1.7700671
• Log P: 2.3478734
• 摩尔折射率: 118.7967 cm^3
• 极化性: 45.515205 Å^3
• 极化表面积: 80.12 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: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.73
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4