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

• ChemBase编号: 726857
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(cc1)c1ccccc1)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H29N5O2/c1-3-18(2)24(31)26-17-23-28-27-22-13-14-29(15-16-30(22)23)25(32)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,18H,3,13-17H2,1-2H3,(H,26,31)
• InChIKey: TYYKJSYYPYWTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[7-(4-phenylbenzoyl)-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-phenylbenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}butanamide
• 别名: N-{[7-(4-biphenylylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.121197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6321616
• LogD (pH = 7.4): 2.6322162
• Log P: 2.6322176
• 摩尔折射率: 125.8503 cm^3
• 极化性: 48.527096 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5