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

• ChemBase编号: 344781
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2onc(c2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)c1onc(c1)C
• InChI: InChI=1S/C19H28N6O2/c1-3-25-17(13-23-8-4-5-9-23)20-21-18(25)15-6-10-24(11-7-15)19(26)16-12-14(2)22-27-16/h12,15H,3-11,13H2,1-2H3
• InChIKey: PDYIVXQTIMBXPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.547074
• LogD (pH = 7.4): -0.15581155
• Log P: 0.0018448627
• 摩尔折射率: 105.3047 cm^3
• 极化性: 38.57443 Å^3
• 极化表面积: 80.29 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: -0.31
• LOG S: -2.96
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5