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

• ChemBase编号: 416770
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: c1(n(c(nn1)C1CCN(Cc2cn(nc2)CC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H28N8/c1-2-26-14-16(12-22-26)13-25-10-6-17(7-11-25)20-24-23-19(28(20)18-4-5-18)15-27-9-3-8-21-27/h3,8-9,12,14,17-18H,2,4-7,10-11,13,15H2,1H3
• InChIKey: NSEIVMVZOIIWGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5287079
• LogD (pH = 7.4): 0.23462409
• Log P: 0.927896
• 摩尔折射率: 132.6115 cm^3
• 极化性: 40.92017 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: 0.22
• LOG S: -2.46
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7