5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 631999
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cnc(n3cnnc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H23N7O/c1-14(2)26-10-7-20-18(26)15-5-8-24(9-6-15)19(27)16-3-4-17(21-11-16)25-12-22-23-13-25/h3-4,7,10-15H,5-6,8-9H2,1-2H3
• InChIKey: FSCXLJOGYKJXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.052750967
• LogD (pH = 7.4): 0.69302166
• Log P: 0.7220921
• 摩尔折射率: 114.5068 cm^3
• 极化性: 38.153797 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.66
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4