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

• ChemBase编号: 371825
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n12c(nnc1CCN(C(=O)C(=O)CC(C)C)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccncc1)C
• InChI: InChI=1S/C19H24N6O3/c1-13(2)11-15(26)19(28)24-8-5-16-22-23-17(25(16)10-9-24)12-21-18(27)14-3-6-20-7-4-14/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,21,27)
• InChIKey: ONDBXHLQADTVMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.979014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20254694
• LogD (pH = 7.4): -0.19946721
• Log P: -0.19942768
• 摩尔折射率: 103.8773 cm^3
• 极化性: 38.67235 Å^3
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.68
• LOG S: -3.98
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5