ethyl 4-[4-(3-methyl-1-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 345432
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c2nnn(c2)C2CCN(C(=O)OCC)CC2)cn(nc1C)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1nnc(c1)c1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-3-28-20(27)24-11-9-17(10-12-24)26-14-19(21-23-26)18-13-25(22-15(18)2)16-7-5-4-6-8-16/h4-8,13-14,17H,3,9-12H2,1-2H3
• InChIKey: RGNACIZRYBBPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(3-methyl-1-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(3-methyl-1-phenylpyrazol-4-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-(3-methyl-1-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5001826
• LogD (pH = 7.4): 2.5002925
• Log P: 2.500294
• 摩尔折射率: 117.1303 cm^3
• 极化性: 41.96437 Å^3
• 极化表面积: 78.07 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: 2.56
• LOG S: -4.16
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5