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

• ChemBase编号: 698183
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(oc2)C(C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1coc(n1)C(C)C)Cn1cccn1
• InChI: InChI=1S/C20H29N7O/c1-4-27-18(13-26-9-5-8-21-26)23-24-19(27)16-6-10-25(11-7-16)12-17-14-28-20(22-17)15(2)3/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3
• InChIKey: PJQOMNPBCHJTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-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-(pyrazol-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-pyrazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.110648826
• LogD (pH = 7.4): 1.271253
• Log P: 1.4244215
• 摩尔折射率: 120.3262 cm^3
• 极化性: 40.831573 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.94
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 7