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

• ChemBase编号: 691495
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2onc(c2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C19H25N7O2/c1-3-15-12-16(28-23-15)19(27)24-10-6-14(7-11-24)18-22-21-17(26(18)4-2)13-25-9-5-8-20-25/h5,8-9,12,14H,3-4,6-7,10-11,13H2,1-2H3
• InChIKey: VHQPQGXGNLCYRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.50751966
• 摩尔折射率: 117.3639 cm^3
• 极化性: 38.605885 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50723743
• LogD (pH = 7.4): 0.5075161

Provided by Chembridge

• Log P: -0.37
• LOG S: -2.99
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0