3-butyl-4-ethyl-1-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 776323
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCn2c(C1CC)ccc2
• InChI: InChI=1S/C19H29N5O2/c1-4-7-10-17-20-24(19(26)22(17)6-3)14-18(25)23-13-12-21-11-8-9-16(21)15(23)5-2/h8-9,11,15H,4-7,10,12-14H2,1-3H3
• InChIKey: HCCOTIOLUOIIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.47085
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6679745
• LogD (pH = 7.4): 2.6679745
• Log P: 2.6679745
• 摩尔折射率: 100.3561 cm^3
• 极化性: 38.49287 Å^3
• 极化表面积: 61.15 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.88
• 极化表面积: 65.06 Å^2
• 可自由旋转的化学键: 7