4-ethyl-3-[1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 613527
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2n3c(nc2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C19H24N6O2/c1-3-24-18(21-22(2)19(24)27)14-7-6-9-23(13-14)17(26)11-15-12-20-16-8-4-5-10-25(15)16/h4-5,8,10,12,14H,3,6-7,9,11,13H2,1-2H3
• InChIKey: JKNFWGKTKGMKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(imidazo[1,2-a]pyridin-3-ylacetyl)piperidin-3-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): -0.022691974
• LogD (pH = 7.4): 0.6242828
• Log P: 0.6543738
• 摩尔折射率: 102.0289 cm^3
• 极化性: 38.23666 Å^3
• 极化表面积: 73.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.69
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 4