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

• ChemBase编号: 850900
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C17H26N6O2/c1-3-11-25-17(24)22-8-5-14(6-9-22)16-20-19-15(23(16)4-2)12-21-10-7-18-13-21/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
• InChIKey: QZIJPYFFPIGKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: propyl 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: propyl 4-[4-ethyl-5-(1H-imidazol-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): 0.1873927
• LogD (pH = 7.4): 0.6521509
• Log P: 0.71286017
• 摩尔折射率: 95.9998 cm^3
• 极化性: 35.824947 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7