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

• ChemBase编号: 727022
• 分子式: C15H23N7O3
• 平均质量: 349.38822
• 单一同位素质量: 349.18623763
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OCCOC)CC1)C)Cn1ncnc1
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C15H23N7O3/c1-20-13(9-22-11-16-10-17-22)18-19-14(20)12-3-5-21(6-4-12)15(23)25-8-7-24-2/h10-12H,3-9H2,1-2H3
• InChIKey: JMSVFPBJZQMUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 4-[4-methyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9344931
• LogD (pH = 7.4): -0.934124
• Log P: -0.9341193
• 摩尔折射率: 103.2481 cm^3
• 极化性: 33.884842 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.18
• LOG S: -2.05
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7