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

• ChemBase编号: 630632
• 分子式: C19H26ClN5O4S
• 平均质量: 455.95884
• 单一同位素质量: 455.13940302
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)NS(=O)(=O)C)C
• InChI: InChI=1S/C19H26ClN5O4S/c1-12(2)18(23-30(3,26)27)19-22-21-17-4-5-24(6-7-25(17)19)10-13-8-15-16(9-14(13)20)29-11-28-15/h8-9,12,18,23H,4-7,10-11H2,1-3H3
• InChIKey: WEVWBJMZRGGKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)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-[(6-chloro-2H-1,3-benzodioxol-5-yl)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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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: 9.893564
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0636276
• LogD (pH = 7.4): 0.6408823
• Log P: 1.1188822
• 摩尔折射率: 114.2448 cm^3
• 极化性: 44.671303 Å^3
• 极化表面积: 98.58 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: 9
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.45
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4