methyl 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 779899
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C15H21N7O2/c1-24-15(23)20-6-4-11(5-7-20)14-19-18-13(22(14)12-2-3-12)8-21-10-16-9-17-21/h9-12H,2-8H2,1H3
• InChIKey: JCASWMCETPAFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: methyl 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42193618
• LogD (pH = 7.4): -0.42158374
• Log P: -0.42157924
• 摩尔折射率: 99.4158 cm^3
• 极化性: 32.4327 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: -1.22
• LOG S: -1.89
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5