4-ethyl-3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 703038
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCn2c(ncc2)CC)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C18H28N6O2/c1-4-15-19-9-13-22(15)12-8-16(25)23-10-6-14(7-11-23)17-20-21(3)18(26)24(17)5-2/h9,13-14H,4-8,10-12H2,1-3H3
• InChIKey: AUJLIJQQALMLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-4-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19573897
• LogD (pH = 7.4): 0.60127604
• Log P: 0.79821604
• 摩尔折射率: 98.8225 cm^3
• 极化性: 37.551006 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: -0.99
• LOG S: -2.29
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 6