2-hydroxy-3-methyl-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: 837064
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(c(ccc1)C)O)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)11-15(18-23-22-16-7-8-20-9-10-24(16)18)21-19(26)14-6-4-5-13(3)17(14)25/h4-6,12,15,20,25H,7-11H2,1-3H3,(H,21,26)
• InChIKey: RVUWZYIJDMYQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methyl-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: 2-hydroxy-3-methyl-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: 2-hydroxy-3-methyl-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: 8.409384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6297453
• LogD (pH = 7.4): 0.8691891
• Log P: 1.604251
• 摩尔折射率: 102.5354 cm^3
• 极化性: 38.282635 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: 2.48
• LOG S: -3.34
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5