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

• ChemBase编号: 491035
• 分子式: C29H32N6O
• 平均质量: 480.60398
• 单一同位素质量: 480.26375967
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C29H32N6O/c1-33(25-10-6-3-7-11-25)26-14-12-24(13-15-26)22-34-17-16-27-31-32-28(35(27)19-18-34)21-30-29(36)20-23-8-4-2-5-9-23/h2-15H,16-22H2,1H3,(H,30,36)
• InChIKey: NBZLZXKHZPHPCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.382034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91875505
• LogD (pH = 7.4): 2.6882992
• Log P: 3.4382474
• 摩尔折射率: 144.6874 cm^3
• 极化性: 54.6107 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.05
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8