4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

• ChemBase编号: 788525
• 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(c2cc(ncn2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1)C)Cn1cncn1
• InChI: InChI=1S/C17H23N9/c1-3-26-16(9-25-12-18-10-21-25)22-23-17(26)14-4-6-24(7-5-14)15-8-13(2)19-11-20-15/h8,10-12,14H,3-7,9H2,1-2H3
• InChIKey: LIGBTPGROPPCIJ-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}-6-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}-6-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}-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.26605082
• LogD (pH = 7.4): 0.30126145
• Log P: 0.31691623
• 摩尔折射率: 113.1262 cm^3
• 极化性: 36.293465 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: -0.02
• LOG S: -3.07
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5