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

• ChemBase编号: 695810
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1cc(no1)c1ncccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-24-18(11-14-6-9-20-10-7-14)22-25(19(24)26)13-15-12-17(23-27-15)16-5-3-4-8-21-16/h3-5,8,12,14,20H,2,6-7,9-11,13H2,1H3
• InChIKey: BCKKPXPCVXWITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4848175
• LogD (pH = 7.4): -1.0278167
• Log P: 1.7467543
• 摩尔折射率: 100.8817 cm^3
• 极化性: 39.772255 Å^3
• 极化表面积: 86.86 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6