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

• ChemBase编号: 430446
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc(O)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)10-15(20-18(25)13-4-3-5-14(24)11-13)17-22-21-16-6-7-19-8-9-23(16)17/h3-5,11-12,15,19,24H,6-10H2,1-2H3,(H,20,25)
• InChIKey: UQFXGOIUTACFKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.576594
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8070279
• LogD (pH = 7.4): -0.3142942
• Log P: 0.57980233
• 摩尔折射率: 97.4942 cm^3
• 极化性: 36.5179 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.26
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5