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

• ChemBase编号: 506440
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)O)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc(cc1)O)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H27N5O3S/c1-13(2)17(21-27(3,25)26)18-20-19-16-8-9-22(10-11-23(16)18)12-14-4-6-15(24)7-5-14/h4-7,13,17,21,24H,8-12H2,1-3H3
• InChIKey: BSYJQZTXGPGCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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-(4-hydroxybenzyl)-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: 9.359592
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8438805
• LogD (pH = 7.4): -0.089049175
• Log P: 0.38092342
• 摩尔折射率: 105.654 cm^3
• 极化性: 40.856823 Å^3
• 极化表面积: 100.35 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: 8
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.41
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4