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

• ChemBase编号: 366748
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1ncccc1O)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1ncccc1O)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)10-12(20-17(25)15-13(24)4-3-6-19-15)16-22-21-14-5-7-18-8-9-23(14)16/h3-4,6,11-12,18,24H,5,7-10H2,1-2H3,(H,20,25)
• InChIKey: FDRCGCJLMMDMBY-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)pyridine-2-carboxamide
• 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)pyridine-2-carboxamide
• 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]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5165014
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4635453
• LogD (pH = 7.4): 0.10772148
• Log P: 0.32000023
• 摩尔折射率: 94.9653 cm^3
• 极化性: 35.652763 Å^3
• 极化表面积: 104.96 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: 3
• Log P: 1.59
• LOG S: -3.07
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 5