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

• ChemBase编号: 346430
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: c1(n2c(nn1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc(c1)OCc1ccccc1)NS(=O)(=O)C)C
• InChI: InChI=1S/C25H33N5O3S/c1-19(2)24(28-34(3,31)32)25-27-26-23-12-13-29(14-15-30(23)25)17-21-10-7-11-22(16-21)33-18-20-8-5-4-6-9-20/h4-11,16,19,24,28H,12-15,17-18H2,1-3H3
• InChIKey: IBSJWIWCFLZKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[3-(benzyloxy)phenyl]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-{[3-(benzyloxy)phenyl]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-[3-(benzyloxy)benzyl]-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: 9.895645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07154749
• LogD (pH = 7.4): 1.8232572
• Log P: 2.3771758
• 摩尔折射率: 134.7489 cm^3
• 极化性: 52.327015 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.44
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7