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

• ChemBase编号: 518107
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nocc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(c1nocc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H20N8O2/c26-17(14-5-8-27-22-14)23-6-3-12(4-7-23)16-21-20-15(25(16)13-1-2-13)9-24-11-18-10-19-24/h5,8,10-13H,1-4,6-7,9H2
• InChIKey: HKVHMAMENJNNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.43665716
• LogD (pH = 7.4): -0.43630472
• Log P: -0.43630022
• 摩尔折射率: 109.5327 cm^3
• 极化性: 35.307415 Å^3
• 极化表面积: 107.76 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: 7
• 质子供体: 0
• Log P: -2.75
• LOG S: -0.85
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 5