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

• ChemBase编号: 835483
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(c(nn1)C1CCN(CC1)C/C=C/c1ccccc1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H26N6/c1-25-20(17-27-14-6-12-22-27)23-24-21(25)19-10-15-26(16-11-19)13-5-9-18-7-3-2-4-8-18/h2-9,12,14,19H,10-11,13,15-17H2,1H3/b9-5+
• InChIKey: WFMQMWAUJHBCNB-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-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-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• 别名: 4-[4-methyl-5-(1H-pyrazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46707532
• LogD (pH = 7.4): 1.3024476
• Log P: 2.287579
• 摩尔折射率: 122.0669 cm^3
• 极化性: 41.070633 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.95
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6