4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase编号: 859360
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(c(nn1)C1CCN(CC1)C/C=C/c1ccccc1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C20H25N7/c1-25-19(14-27-16-21-15-22-27)23-24-20(25)18-9-12-26(13-10-18)11-5-8-17-6-3-2-4-7-17/h2-8,15-16,18H,9-14H2,1H3/b8-5+
• InChIKey: ULTOABRLMQRJBU-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• 别名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1526669
• LogD (pH = 7.4): 0.6170178
• Log P: 1.6010596
• 摩尔折射率: 121.241 cm^3
• 极化性: 40.182518 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.08
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6