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

• ChemBase编号: 384778
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)Cc1ccc(cc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C23H29N5O2S/c1-18(2)20-10-8-19(9-11-20)17-27-13-12-22-25-26-23(28(22)15-14-27)16-24-31(29,30)21-6-4-3-5-7-21/h3-11,18,24H,12-17H2,1-2H3
• InChIKey: BHIFCPUZTMPTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(propan-2-yl)phenyl]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-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• 别名: N-{[7-(4-isopropylbenzyl)-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: 10.164798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27274674
• LogD (pH = 7.4): 2.0418031
• Log P: 2.79488
• 摩尔折射率: 124.5234 cm^3
• 极化性: 47.85266 Å^3
• 极化表面积: 80.12 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: 7
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.38
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5