3-ethoxy-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 657163
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCOCC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H25N7O2/c1-3-25-9-6-15(24)22-7-4-13(5-8-22)16-20-19-14(21(16)2)10-23-12-17-11-18-23/h11-13H,3-10H2,1-2H3
• InChIKey: BAJXYDFTHCYFOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0871097
• LogD (pH = 7.4): -1.0867405
• Log P: -1.0867357
• 摩尔折射率: 106.4824 cm^3
• 极化性: 34.972435 Å^3
• 极化表面积: 90.96 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: -0.75
• LOG S: -2.4
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7