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

• ChemBase编号: 486497
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)CNC(=O)c1ccncc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1)C
• InChI: InChI=1S/C24H30N6O/c1-18(2)15-19-3-5-20(6-4-19)17-29-12-9-22-27-28-23(30(22)14-13-29)16-26-24(31)21-7-10-25-11-8-21/h3-8,10-11,18H,9,12-17H2,1-2H3,(H,26,31)
• InChIKey: MZIIYQDGIHWUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(2-methylpropyl)phenyl]methyl}-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-(2-methylpropyl)phenyl]methyl}-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-isobutylbenzyl)-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: 14.010132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25984493
• LogD (pH = 7.4): 1.5129524
• Log P: 2.2663856
• 摩尔折射率: 123.888 cm^3
• 极化性: 46.357285 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6