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

• ChemBase编号: 650535
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C)NS(=O)(=O)C)C
• InChI: InChI=1S/C25H33N5O2S/c1-18(2)24(28-33(4,31)32)25-27-26-23-12-13-29(14-15-30(23)25)17-20-9-7-10-21(16-20)22-11-6-5-8-19(22)3/h5-11,16,18,24,28H,12-15,17H2,1-4H3
• InChIKey: IPFMQGHJRJCZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
• IUPAC传统名: N-[2-methyl-1-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
• 别名: N-(2-methyl-1-{7-[(2'-methyl-3-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.895926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.644574
• LogD (pH = 7.4): 2.3996065
• Log P: 2.969223
• 摩尔折射率: 133.8505 cm^3
• 极化性: 52.92687 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: 2.58
• LOG S: -4.69
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5