2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine

• ChemBase编号: 862555
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nc(ccc2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccc(n1)C)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-3-27-18(14-26-11-5-10-21-26)23-24-19(27)16-8-12-25(13-9-16)20(28)17-7-4-6-15(2)22-17/h4-7,10-11,16H,3,8-9,12-14H2,1-2H3
• InChIKey: SHDIMVBVHOOUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine
• 别名: 2-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69024587
• LogD (pH = 7.4): 0.6906105
• Log P: 0.6906152
• 摩尔折射率: 118.8886 cm^3
• 极化性: 39.82805 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.44
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5