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

• ChemBase编号: 546624
• 分子式: C19H28FN5O3S
• 平均质量: 425.5207232
• 单一同位素质量: 425.189689
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)F)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NS(=O)(=O)C)F
• InChI: InChI=1S/C19H28FN5O3S/c1-13(2)18(23-29(4,26)27)19-22-21-17-7-8-24(9-10-25(17)19)12-14-11-15(28-3)5-6-16(14)20/h5-6,11,13,18,23H,7-10,12H2,1-4H3
• InChIKey: BACFPSIJHDFYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)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-fluoro-5-methoxybenzyl)-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: 9.893799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3350713
• LogD (pH = 7.4): 0.37780845
• Log P: 0.8766348
• 摩尔折射率: 110.3527 cm^3
• 极化性: 42.481007 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.5
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4