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

• ChemBase编号: 662452
• 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(Cc2nc[nH]c2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: c1[nH]cc(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H23N9/c1-2-15(1)26-16(9-25-12-19-11-21-25)22-23-17(26)13-3-5-24(6-4-13)8-14-7-18-10-20-14/h7,10-13,15H,1-6,8-9H2,(H,18,20)
• InChIKey: CEZWBURNWPGLLT-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-4-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-4-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-4-ylmethyl)piperidine

理论计算性质

Provided by Chembridge

• Log P: -1.67
• LOG S: -0.65
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 110.5662 cm^3
• 极化性: 36.47104 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
• Acid pKa: 12.908647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3197088
• LogD (pH = 7.4): -0.8795909
• Log P: -0.5802897