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

• ChemBase编号: 763043
• 分子式: C22H36N6O2S
• 平均质量: 448.62524
• 单一同位素质量: 448.26204542
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(CC)CC)cc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C)CC
• InChI: InChI=1S/C22H36N6O2S/c1-6-27(7-2)19-10-8-18(9-11-19)16-26-13-12-20-23-24-22(28(20)15-14-26)21(17(3)4)25-31(5,29)30/h8-11,17,21,25H,6-7,12-16H2,1-5H3
• InChIKey: LTAZHSIFGCKMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(diethylamino)phenyl]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-(diethylamino)phenyl]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-(diethylamino)benzyl]-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: 9.896926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1115704
• LogD (pH = 7.4): 0.9978319
• Log P: 1.6238592
• 摩尔折射率: 127.5989 cm^3
• 极化性: 48.728737 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.77
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4