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

• ChemBase编号: 398309
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2ccccc2)cc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-17(28)23-15-22-25-24-21-11-12-26(13-14-27(21)22)16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,28)
• InChIKey: WGNJVQTYZZSSGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.463645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.949702
• LogD (pH = 7.4): 0.8211106
• Log P: 1.5875312
• 摩尔折射率: 111.7188 cm^3
• 极化性: 43.39659 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5