2-(3-methyl-1,2-oxazol-5-yl)-1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 670719
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(c(nn1)C1CN(C(=O)Cc2onc(c2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)Cc1onc(c1)C
• InChI: InChI=1S/C18H23N7O2/c1-13-9-15(27-22-13)10-17(26)24-7-3-5-14(11-24)18-21-20-16(23(18)2)12-25-8-4-6-19-25/h4,6,8-9,14H,3,5,7,10-12H2,1-2H3
• InChIKey: JATQJTUQCNIVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(3-methylisoxazol-5-yl)acetyl]-3-[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): -0.41403985
• LogD (pH = 7.4): -0.41375494
• Log P: -0.4137513
• 摩尔折射率: 111.8858 cm^3
• 极化性: 36.972538 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: -0.18
• LOG S: -3.05
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5