4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

• ChemBase编号: 760345
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(n(c(nn1)C1CCN(c2ccncc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccncc1)Cn1cccn1
• InChI: InChI=1S/C18H23N7/c1-2-25-17(14-24-11-3-8-20-24)21-22-18(25)15-6-12-23(13-7-15)16-4-9-19-10-5-16/h3-5,8-11,15H,2,6-7,12-14H2,1H3
• InChIKey: DNJHMXLEGRLICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 4-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5978974E-4
• LogD (pH = 7.4): 0.1426061
• Log P: 0.9834461
• 摩尔折射率: 110.2259 cm^3
• 极化性: 36.265278 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.78
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5