4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 758201
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ccon1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H24N6O2/c1-21-15(12-22-7-2-3-8-22)18-19-16(21)13-4-9-23(10-5-13)17(24)14-6-11-25-20-14/h6,11,13H,2-5,7-10,12H2,1H3
• InChIKey: BEQLPCQFZZFZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 1-(isoxazol-3-ylcarbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5508475
• LogD (pH = 7.4): -0.17235295
• Log P: -0.020484058
• 摩尔折射率: 95.7151 cm^3
• 极化性: 34.987118 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -1.1
• LOG S: -2.08
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4