1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 503474
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(c2n(cnn2)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H26N6O/c1-12(2)15-18-7-10-23(15)13(3)17(24)22-8-5-14(6-9-22)16-20-19-11-21(16)4/h7,10-14H,5-6,8-9H2,1-4H3
• InChIKey: BDTDTIGLVNVGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28113145
• LogD (pH = 7.4): 0.53710467
• Log P: 0.6697171
• 摩尔折射率: 94.0503 cm^3
• 极化性: 35.107327 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.96
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4