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

• ChemBase编号: 459307
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(n2c(nn1)CCNCC2)C(NS(=O)(=O)Cc1ccc(cc1)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NS(=O)(=O)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C18H27N5O2S/c1-13(2)17(18-21-20-16-8-9-19-10-11-23(16)18)22-26(24,25)12-15-6-4-14(3)5-7-15/h4-7,13,17,19,22H,8-12H2,1-3H3
• InChIKey: PUWCLNCYGRBYIN-UHFFFAOYSA-N

名称和登记号

名称

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

• 摩尔折射率: 103.5434 cm^3
• 极化性: 40.152363 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.713451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8513887
• LogD (pH = 7.4): -0.36346895
• Log P: 0.824056

Provided by Chembridge

• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.37