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

• ChemBase编号: 383002
• 分子式: C24H24N6OS
• 平均质量: 444.55196
• 单一同位素质量: 444.17323042
• SMILES: n12c(nnc1CCN(Cc1nc(cs1)c1ccccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N6OS/c31-24(19-9-5-2-6-10-19)25-15-22-28-27-21-11-12-29(13-14-30(21)22)16-23-26-20(17-32-23)18-7-3-1-4-8-18/h1-10,17H,11-16H2,(H,25,31)
• InChIKey: QDCPKRCKHQNWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9755632
• LogD (pH = 7.4): 2.3904724
• Log P: 2.5595152
• 摩尔折射率: 126.5527 cm^3
• 极化性: 48.690292 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: 1.95
• LOG S: -5.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6