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

• ChemBase编号: 834156
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nocc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(c1nocc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H21N7O2/c26-18(15-6-11-27-22-15)23-9-4-13(5-10-23)17-21-20-16(25(17)14-2-3-14)12-24-8-1-7-19-24/h1,6-8,11,13-14H,2-5,9-10,12H2
• InChIKey: OYPFCDTUVBGLSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2499475
• LogD (pH = 7.4): 0.250216
• Log P: 0.2502194
• 摩尔折射率: 110.3586 cm^3
• 极化性: 36.14022 Å^3
• 极化表面积: 94.87 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: 0
• Log P: -1.72
• LOG S: -1.72
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5