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]benzamide

• ChemBase编号: 459963
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)CNC(=O)c1ccccc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1)C
• InChI: InChI=1S/C25H31N5O/c1-19(2)16-20-8-10-21(11-9-20)18-29-13-12-23-27-28-24(30(23)15-14-29)17-26-25(31)22-6-4-3-5-7-22/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: PGEAUSGMELZTFN-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]benzamide
• 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]benzamide
• 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}benzamide

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9608907
• LogD (pH = 7.4): 2.7306638
• Log P: 3.4840581
• 摩尔折射率: 126.0449 cm^3
• 极化性: 47.259514 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6