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

• ChemBase编号: 315831
• 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(Cc2cn(nc2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cnn(c1)CC)Cn1cccn1
• InChI: InChI=1S/C19H28N8/c1-3-25-14-16(12-21-25)13-24-10-6-17(7-11-24)19-23-22-18(27(19)4-2)15-26-9-5-8-20-26/h5,8-9,12,14,17H,3-4,6-7,10-11,13,15H2,1-2H3
• InChIKey: NYRDTQVXQPKJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-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: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
• 别名: 1-[(1-ethyl-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): -1.6393807
• LogD (pH = 7.4): 0.124201946
• Log P: 0.8191395
• 摩尔折射率: 130.1489 cm^3
• 极化性: 39.805786 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.54
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7