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

• ChemBase编号: 597346
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OCC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C16H23N7O2/c1-2-25-16(24)21-7-5-12(6-8-21)15-20-19-14(23(15)13-3-4-13)9-22-11-17-10-18-22/h10-13H,2-9H2,1H3
• InChIKey: HYQROJWNVUFGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 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: ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: ethyl 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): -0.065128215
• LogD (pH = 7.4): -0.06477579
• Log P: -0.064771295
• 摩尔折射率: 104.1644 cm^3
• 极化性: 34.259663 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.44
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6