ethyl 4-{3-[2-(cyclohexylformamido)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}piperidine-1-carboxylate

• ChemBase编号: 688847
• 分子式: C23H38N6O3
• 平均质量: 446.58622
• 单一同位素质量: 446.30053911
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C1CCN(C(=O)OCC)CC1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C23H38N6O3/c1-2-32-23(31)28-13-9-19(10-14-28)27-15-11-21-26-25-20(29(21)17-16-27)8-12-24-22(30)18-6-4-3-5-7-18/h18-19H,2-17H2,1H3,(H,24,30)
• InChIKey: OIKXTZIXXLQLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[2-(cyclohexylformamido)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[2-(cyclohexylformamido)ethyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}piperidine-1-carboxylate
• 别名: ethyl 4-(3-{2-[(cyclohexylcarbonyl)amino]ethyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.602439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7250078
• LogD (pH = 7.4): 0.044522382
• Log P: 0.7961472
• 摩尔折射率: 123.9661 cm^3
• 极化性: 47.264374 Å^3
• 极化表面积: 92.59 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: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -5.08
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5