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

• ChemBase编号: 457965
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c1(n2c(nn1)CCN(CC(c1ccccc1)c1ccccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1)NS(=O)(=O)C)C
• InChI: InChI=1S/C25H33N5O2S/c1-19(2)24(28-33(3,31)32)25-27-26-23-14-15-29(16-17-30(23)25)18-22(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,22,24,28H,14-18H2,1-3H3
• InChIKey: YREAIRXFUUFJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide
• 别名: N-{1-[7-(2,2-diphenylethyl)-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: 9.978058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6009041
• LogD (pH = 7.4): 0.900619
• Log P: 2.3169885
• 摩尔折射率: 132.9947 cm^3
• 极化性: 51.57398 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.23
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6