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

• ChemBase编号: 445941
• 分子式: C26H28N6OS
• 平均质量: 472.60512
• 单一同位素质量: 472.20453055
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C26H28N6OS/c1-19-7-9-20(10-8-19)25(33)27-13-11-23-29-30-24-12-14-31(15-16-32(23)24)18-22-17-28-26(34-22)21-5-3-2-4-6-21/h2-10,17H,11-16,18H2,1H3,(H,27,33)
• InChIKey: RNTAUBXADCQYAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0490042
• LogD (pH = 7.4): 2.787752
• Log P: 3.3609169
• 摩尔折射率: 147.0878 cm^3
• 极化性: 51.625416 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7