1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 544920
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(n(nc2)C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cnn(c1C)C)Cn1cccn1
• InChI: InChI=1S/C19H28N8/c1-4-27-18(14-26-9-5-8-20-26)22-23-19(27)16-6-10-25(11-7-16)13-17-12-21-24(3)15(17)2/h5,8-9,12,16H,4,6-7,10-11,13-14H2,1-3H3
• InChIKey: JMZWBJDTCIPQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0474553
• LogD (pH = 7.4): -0.27465403
• Log P: 0.66189283
• 摩尔折射率: 130.55 cm^3
• 极化性: 39.72819 Å^3
• 极化表面积: 69.59 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: 0.7
• LOG S: -1.48
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6