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

• ChemBase编号: 621238
• 分子式: C22H22N6OS
• 平均质量: 418.51468
• 单一同位素质量: 418.15758035
• SMILES: n12c(nnc1CCN(Cc1nc3c(s1)cccc3)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N6OS/c29-22(16-6-2-1-3-7-16)23-14-20-26-25-19-10-11-27(12-13-28(19)20)15-21-24-17-8-4-5-9-18(17)30-21/h1-9H,10-15H2,(H,23,29)
• InChIKey: UNMPULNTKUFVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1,3-benzothiazol-2-ylmethyl)-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-(1,3-benzothiazol-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: N-{[7-(1,3-benzothiazol-2-ylmethyl)-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): 0.4133163
• LogD (pH = 7.4): 1.8352482
• Log P: 2.0078726
• 摩尔折射率: 117.6508 cm^3
• 极化性: 45.263226 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5