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

• ChemBase编号: 841959
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC(C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)OC(C)C)Cn1cccn1
• InChI: InChI=1S/C17H26N6O2/c1-4-23-15(12-22-9-5-8-18-22)19-20-16(23)14-6-10-21(11-7-14)17(24)25-13(2)3/h5,8-9,13-14H,4,6-7,10-12H2,1-3H3
• InChIKey: YXKBPDBUBSARIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: isopropyl 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-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): 0.9292854
• LogD (pH = 7.4): 0.9295632
• Log P: 0.9295668
• 摩尔折射率: 106.9465 cm^3
• 极化性: 35.818867 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.79
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6