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

• ChemBase编号: 860239
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(nc(c2)C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc(C)nc(c1)C)Cn1cccn1
• InChI: InChI=1S/C21H27N7O/c1-4-28-19(14-27-9-5-8-22-27)24-25-20(28)17-6-10-26(11-7-17)21(29)18-12-15(2)23-16(3)13-18/h5,8-9,12-13,17H,4,6-7,10-11,14H2,1-3H3
• InChIKey: UJXUMYOAGZNYLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3626146
• LogD (pH = 7.4): 0.43512607
• Log P: 0.43613502
• 摩尔折射率: 123.8521 cm^3
• 极化性: 41.584583 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: 0.63
• LOG S: -2.61
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5