3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 562729
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2noc(c2)CCC)CCC1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H25N7O2/c1-3-5-15-10-16(23-28-15)19(27)26-8-4-6-14(11-26)18-22-21-17(24(18)2)12-25-9-7-20-13-25/h7,9-10,13-14H,3-6,8,11-12H2,1-2H3
• InChIKey: LYSFRIOANCIIJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25908968
• LogD (pH = 7.4): 0.7238513
• Log P: 0.78456074
• 摩尔折射率: 106.2162 cm^3
• 极化性: 38.614353 Å^3
• 极化表面积: 94.87 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: 0
• Log P: -0.5
• LOG S: -2.88
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 6