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

• ChemBase编号: 439214
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)N(C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(=O)N(C)C)Cn1cccn1
• InChI: InChI=1S/C17H27N7O/c1-4-24-15(12-23-9-5-8-18-23)19-20-17(24)14-6-10-22(11-7-14)13-16(25)21(2)3/h5,8-9,14H,4,6-7,10-13H2,1-3H3
• InChIKey: CDRWSRNTOIVBMA-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]piperidin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4195545
• LogD (pH = 7.4): -0.8487085
• Log P: -0.57160884
• 摩尔折射率: 109.5845 cm^3
• 极化性: 36.553463 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.06
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6