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

• ChemBase编号: 703168
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1ncc(nc1)O)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C16H23N7O2/c1-10(2)7-11(20-16(25)12-8-19-14(24)9-18-12)15-22-21-13-3-4-17-5-6-23(13)15/h8-11,17H,3-7H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: YAWZNDDHAVJDDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.772822
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.273065
• LogD (pH = 7.4): -1.7827272
• Log P: -0.5855034
• 摩尔折射率: 93.1219 cm^3
• 极化性: 34.796684 Å^3
• 极化表面积: 117.85 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: 7
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 117.85 Å^2
• 可自由旋转的化学键: 5