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

• ChemBase编号: 709560
• 分子式: C19H26F3N5O2S
• 平均质量: 445.5022496
• 单一同位素质量: 445.17593076
• SMILES: c1(n2c(nn1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F)NS(=O)(=O)C)C
• InChI: InChI=1S/C19H26F3N5O2S/c1-13(2)17(25-30(3,28)29)18-24-23-16-7-8-26(9-10-27(16)18)12-14-5-4-6-15(11-14)19(20,21)22/h4-6,11,13,17,25H,7-10,12H2,1-3H3
• InChIKey: SBXKHZYLHQJQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[3-(trifluoromethyl)phenyl]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-{[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)benzyl]-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

Provided by Chembridge

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.88

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.894117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47864696
• LogD (pH = 7.4): 1.2439065
• Log P: 1.7694526
• 摩尔折射率: 109.6468 cm^3
• 极化性: 41.369205 Å^3
• 极化表面积: 80.12 Å^2