4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 365754
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(oc2)C(C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1coc(n1)C(C)C)Cn1cncn1
• InChI: InChI=1S/C19H28N8O/c1-4-27-17(10-26-13-20-12-21-26)23-24-18(27)15-5-7-25(8-6-15)9-16-11-28-19(22-16)14(2)3/h11-15H,4-10H2,1-3H3
• InChIKey: HIVJXCKTHRUKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7961706
• LogD (pH = 7.4): 0.5850632
• Log P: 0.7379019
• 摩尔折射率: 119.5003 cm^3
• 极化性: 39.972095 Å^3
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.38
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 7