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

• ChemBase编号: 419411
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C
• InChI: InChI=1S/C26H33N5O/c1-4-19(2)26(32)27-17-25-29-28-24-13-14-30(15-16-31(24)25)18-21-9-11-22(12-10-21)23-8-6-5-7-20(23)3/h5-12,19H,4,13-18H2,1-3H3,(H,27,32)
• InChIKey: NYQASJGHEVZOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]butanamide
• IUPAC传统名: 2-methyl-N-[(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]butanamide
• 别名: 2-methyl-N-({7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.43627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2516984
• LogD (pH = 7.4): 3.0225186
• Log P: 3.7890434
• 摩尔折射率: 130.5624 cm^3
• 极化性: 50.698746 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: 2.85
• LOG S: -5.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6