3-butyl-4-ethyl-1-(2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-oxoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 576403
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C18H28N6O2/c1-4-6-8-16-20-24(18(26)22(16)5-2)13-17(25)21-9-7-10-23-15(12-21)11-14(3)19-23/h11H,4-10,12-13H2,1-3H3
• InChIKey: KOLFRUBPPKBLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-(2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-oxoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-(2-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-oxoethyl)-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-[2-(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.517444
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0437242
• LogD (pH = 7.4): 1.044497
• Log P: 1.0445069
• 摩尔折射率: 110.1181 cm^3
• 极化性: 37.53963 Å^3
• 极化表面积: 74.04 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.31
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 6