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

• ChemBase编号: 388962
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1cnc([nH]1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H24N8/c1-2-15(1)26-17(12-25-10-7-19-13-25)22-23-18(26)14-3-8-24(9-4-14)11-16-20-5-6-21-16/h5-7,10,13-15H,1-4,8-9,11-12H2,(H,20,21)
• InChIKey: JHDTZRDUJAZTST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.075166
• LogD (pH = 7.4): -0.41786006
• Log P: -0.22472955
• 摩尔折射率: 100.1894 cm^3
• 极化性: 37.33779 Å^3
• 极化表面积: 80.45 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: 1
• Log P: -0.52
• LOG S: -1.63
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6