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

• ChemBase编号: 825643
• 分子式: C27H28N6O
• 平均质量: 452.55082
• 单一同位素质量: 452.23245955
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C27H28N6O/c1-20-7-2-3-10-23(20)22-9-6-8-21(17-22)19-32-14-12-25-30-31-26(33(25)16-15-32)18-29-27(34)24-11-4-5-13-28-24/h2-11,13,17H,12,14-16,18-19H2,1H3,(H,29,34)
• InChIKey: QINOTRUZPQIMIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6691455
• LogD (pH = 7.4): 2.4319599
• Log P: 3.1233048
• 摩尔折射率: 134.9016 cm^3
• 极化性: 51.80309 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.89
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6