1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 598288
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C(C)(C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C(C)(C)C)Cn1cccn1
• InChI: InChI=1S/C18H28N6O/c1-5-24-15(13-23-10-6-9-19-23)20-21-16(24)14-7-11-22(12-8-14)17(25)18(2,3)4/h6,9-10,14H,5,7-8,11-13H2,1-4H3
• InChIKey: HTDROSFRODGSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3361468
• LogD (pH = 7.4): 1.3364255
• Log P: 1.3364291
• 摩尔折射率: 109.8579 cm^3
• 极化性: 36.936825 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5