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)cyclohexanecarboxamide

• ChemBase编号: 395569
• 分子式: C25H32N6OS
• 平均质量: 464.62618
• 单一同位素质量: 464.23583067
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H32N6OS/c32-24(19-7-3-1-4-8-19)26-13-11-22-28-29-23-12-14-30(15-16-31(22)23)18-21-17-27-25(33-21)20-9-5-2-6-10-20/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16,18H2,(H,26,32)
• InChIKey: XIRUTIAKFOTEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)cyclohexanecarboxamide
• IUPAC传统名: 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)cyclohexanecarboxamide
• 别名: 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)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.316067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7949105
• LogD (pH = 7.4): 2.5336583
• Log P: 3.1068232
• 摩尔折射率: 142.5783 cm^3
• 极化性: 50.80648 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: 2.02
• LOG S: -5.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7