4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine

• ChemBase编号: 684863
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(n1)C)Cn1cncn1
• InChI: InChI=1S/C17H23N9/c1-3-26-16(10-25-12-18-11-20-25)22-23-17(26)14-5-8-24(9-6-14)15-4-7-19-13(2)21-15/h4,7,11-12,14H,3,5-6,8-10H2,1-2H3
• InChIKey: WAHLMSQAHBUUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• 别名: 4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.20587549
• LogD (pH = 7.4): 0.60196435
• Log P: 0.6363849
• 摩尔折射率: 113.1591 cm^3
• 极化性: 36.294827 Å^3
• 极化表面积: 90.44 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: -0.19
• LOG S: -2.92
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5