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

• ChemBase编号: 756650
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2CCOCC2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C19H28N6O2/c1-2-25-17(14-24-9-3-8-20-24)21-22-18(25)15-4-10-23(11-5-15)19(26)16-6-12-27-13-7-16/h3,8-9,15-16H,2,4-7,10-14H2,1H3
• InChIKey: IMIOUZPHYFVIIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.042383645
• LogD (pH = 7.4): -0.042105086
• Log P: -0.042101532
• 摩尔折射率: 114.9062 cm^3
• 极化性: 38.768387 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.28
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5