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

• ChemBase编号: 849555
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3nccc3)C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C19H25N7O2/c1-4-16-21-13(2)17(28-16)19(27)25-10-6-14(7-11-25)18-23-22-15(24(18)3)12-26-9-5-8-20-26/h5,8-9,14H,4,6-7,10-12H2,1-3H3
• InChIKey: UXEHVLDGRBWEKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14916825
• LogD (pH = 7.4): -0.14888124
• Log P: -0.14887759
• 摩尔折射率: 116.3234 cm^3
• 极化性: 38.53176 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.47
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5