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

• ChemBase编号: 368583
• 分子式: C20H21F2N5O2S
• 平均质量: 433.4748464
• 单一同位素质量: 433.13840238
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1cc(c(cc1)F)F)CC2)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H21F2N5O2S/c21-17-7-6-15(12-18(17)22)14-26-9-8-19-24-25-20(27(19)11-10-26)13-23-30(28,29)16-4-2-1-3-5-16/h1-7,12,23H,8-11,13-14H2
• InChIKey: MHKOIYNGJNASHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,4-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• IUPAC传统名: N-({7-[(3,4-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• 别名: N-{[7-(3,4-difluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.163442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4918564
• LogD (pH = 7.4): 1.2494986
• Log P: 1.8352746
• 摩尔折射率: 110.7654 cm^3
• 极化性: 41.835003 Å^3
• 极化表面积: 80.12 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.94
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5