1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 356809
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n(c(nn1)C1CN(Cc2c(onc2C)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C18H25N7O/c1-13-16(14(2)26-22-13)11-24-8-4-6-15(10-24)18-21-20-17(23(18)3)12-25-9-5-7-19-25/h5,7,9,15H,4,6,8,10-12H2,1-3H3
• InChIKey: NFAHOVZFPHYIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-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): -2.2924736
• LogD (pH = 7.4): -0.5311627
• Log P: 0.52904785
• 摩尔折射率: 112.7775 cm^3
• 极化性: 37.084553 Å^3
• 极化表面积: 77.8 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: 0.64
• LOG S: -1.33
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 5