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

• ChemBase编号: 491884
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(CC(C)C)cc1)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1)C
• InChI: InChI=1S/C26H35N5O2/c1-18(2)15-20-5-7-21(8-6-20)16-30-11-9-23-28-29-25(31(23)13-12-30)24(19(3)4)27-26(32)22-10-14-33-17-22/h5-8,10,14,17-19,24H,9,11-13,15-16H2,1-4H3,(H,27,32)
• InChIKey: LEAFFYREVKZLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]furan-3-carboxamide
• IUPAC传统名: N-[2-methyl-1-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]furan-3-carboxamide
• 别名: N-{1-[7-(4-isobutylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.61203
• LogD (pH = 7.4): 3.3765197
• Log P: 4.080563
• 摩尔折射率: 132.0478 cm^3
• 极化性: 49.64817 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.97
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6