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

• ChemBase编号: 506318
• 分子式: C21H33N5O4S
• 平均质量: 451.58282
• 单一同位素质量: 451.22532556
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1C)OC)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C21H33N5O4S/c1-14(2)19(24-31(6,27)28)21-23-22-18-9-10-25(11-12-26(18)21)13-16-7-8-17(29-4)15(3)20(16)30-5/h7-8,14,19,24H,9-13H2,1-6H3
• InChIKey: NVOLDTFOZHVARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-dimethoxy-3-methylphenyl)methyl]-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-[(2,4-dimethoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-{1-[7-(2,4-dimethoxy-3-methylbenzyl)-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: 9.892616
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9467883
• LogD (pH = 7.4): 0.70754516
• Log P: 1.0896829
• 摩尔折射率: 121.6407 cm^3
• 极化性: 47.060997 Å^3
• 极化表面积: 98.58 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: 9
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.94
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4