3,5-dimethyl-N-{2-[3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 495619
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(onc1C)C)C1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)c1n[nH]c(n1)CCNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H22N6O2/c1-10-14(11(2)24-21-10)16(23)17-7-4-13-18-15(20-19-13)12-5-8-22(3)9-6-12/h5H,4,6-9H2,1-3H3,(H,17,23)(H,18,19,20)
• InChIKey: WBQZKGWDQSKPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{2-[3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{2-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-{2-[3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.34707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5618256
• LogD (pH = 7.4): 0.12373521
• Log P: 0.326122
• 摩尔折射率: 93.7894 cm^3
• 极化性: 33.611546 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.04
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5