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

• ChemBase编号: 347528
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncoc2CC)CC1)Cn1cncc1)C
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O2/c1-3-14-16(20-12-27-14)18(26)25-7-4-13(5-8-25)17-22-21-15(23(17)2)10-24-9-6-19-11-24/h6,9,11-13H,3-5,7-8,10H2,1-2H3
• InChIKey: XNTJNLSKYKFARA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.76404846
• LogD (pH = 7.4): -0.29927894
• Log P: -0.23856942
• 摩尔折射率: 101.0366 cm^3
• 极化性: 36.781704 Å^3
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: -1.04
• LOG S: -2.31
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6