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

• ChemBase编号: 577913
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncc[nH]2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: c1cnc([nH]1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H23N9/c1-2-14(1)26-16(10-25-12-18-11-21-25)22-23-17(26)13-3-7-24(8-4-13)9-15-19-5-6-20-15/h5-6,11-14H,1-4,7-10H2,(H,19,20)
• InChIKey: PWTRRESUXYXFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9094161
• LogD (pH = 7.4): -0.71948373
• Log P: -0.58859515
• 摩尔折射率: 110.4154 cm^3
• 极化性: 36.47181 Å^3
• 极化表面积: 93.34 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: 1
• Log P: -1.17
• LOG S: -1.08
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6