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

• ChemBase编号: 337147
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)Cc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H25N5O3S/c1-29-18-9-7-17(8-10-18)16-25-12-11-20-23-24-21(26(20)14-13-25)15-22-30(27,28)19-5-3-2-4-6-19/h2-10,22H,11-16H2,1H3
• InChIKey: MTYLHGKKGLQJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• 别名: N-{[7-(4-methoxybenzyl)-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: 10.164465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.090895
• LogD (pH = 7.4): 0.6745679
• Log P: 1.3921995
• 摩尔折射率: 116.7958 cm^3
• 极化性: 44.93951 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: 1.06
• LOG S: -2.94
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5