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

• ChemBase编号: 668206
• 分子式: C15H25N7O2S
• 平均质量: 367.4697
• 单一同位素质量: 367.17904408
• SMILES: S(=O)(=O)(c1ncn(c1)C)NC(c1n2c(nn1)CCNCC2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NS(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C15H25N7O2S/c1-11(2)8-12(20-25(23,24)14-9-21(3)10-17-14)15-19-18-13-4-5-16-6-7-22(13)15/h9-12,16,20H,4-8H2,1-3H3
• InChIKey: UMKFLSKBLGURCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.364699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.056494
• LogD (pH = 7.4): -1.5645581
• Log P: -0.4826847
• 摩尔折射率: 96.7578 cm^3
• 极化性: 37.008038 Å^3
• 极化表面积: 106.73 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: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -1.64
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 5