ethyl 4-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 561539
• 分子式: C15H21ClN6O2
• 平均质量: 352.81924
• 单一同位素质量: 352.14145162
• SMILES: c1(c2nnn(c2)C2CCN(C(=O)OCC)CC2)c(n(nc1C)C)Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1nnc(c1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H21ClN6O2/c1-4-24-15(23)21-7-5-11(6-8-21)22-9-12(17-19-22)13-10(2)18-20(3)14(13)16/h9,11H,4-8H2,1-3H3
• InChIKey: JNZCPECFBKMQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-(5-chloro-1,3-dimethyl-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): 1.1612699
• LogD (pH = 7.4): 1.1613894
• Log P: 1.1613908
• 摩尔折射率: 112.4779 cm^3
• 极化性: 35.43178 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.96
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4