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

• ChemBase编号: 443272
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)c2noc(c2)CC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C19H25N7O2/c1-3-15-11-16(23-28-15)19(27)25-8-5-14(6-9-25)18-22-21-17(26(18)4-2)12-24-10-7-20-13-24/h7,10-11,13-14H,3-6,8-9,12H2,1-2H3
• InChIKey: VCQOJWCDIOQBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-ethylisoxazol-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): 0.015425073
• LogD (pH = 7.4): 0.48018333
• Log P: 0.54089254
• 摩尔折射率: 106.5178 cm^3
• 极化性: 38.614323 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: -0.55
• LOG S: -2.84
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 6