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

• ChemBase编号: 571814
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC(C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)OC(C)C
• InChI: InChI=1S/C16H25N7O2/c1-4-23-14(9-22-11-17-10-18-22)19-20-15(23)13-5-7-21(8-6-13)16(24)25-12(2)3/h10-13H,4-9H2,1-3H3
• InChIKey: WKRQDUPOGHXPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: isopropyl 4-[4-ethyl-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): 0.24268134
• LogD (pH = 7.4): 0.24304254
• Log P: 0.24304715
• 摩尔折射率: 106.1206 cm^3
• 极化性: 34.97225 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: 0.22
• LOG S: -3.23
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6