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

• ChemBase编号: 863584
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccncc1)Cn1cncc1
• InChI: InChI=1S/C18H23N7/c1-2-25-17(13-23-12-9-20-14-23)21-22-18(25)15-5-10-24(11-6-15)16-3-7-19-8-4-16/h3-4,7-9,12,14-15H,2,5-6,10-11,13H2,1H3
• InChIKey: DUVRICCEWIWOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 4-{4-[4-ethyl-5-(1H-imidazol-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): -0.8484618
• LogD (pH = 7.4): -0.24075584
• Log P: 0.6607921
• 摩尔折射率: 99.174 cm^3
• 极化性: 36.27148 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: 0.93
• LOG S: -2.46
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5