1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 863802
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc3n(c2)cccc3)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1nc2n(c1)cccc2)Cn1cccn1
• InChI: InChI=1S/C20H24N8/c1-25-19(15-28-10-4-8-21-28)23-24-20(25)16-6-11-26(12-7-16)13-17-14-27-9-3-2-5-18(27)22-17/h2-5,8-10,14,16H,6-7,11-13,15H2,1H3
• InChIKey: CTNVXKMNZPCQRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4842422
• LogD (pH = 7.4): 0.15620184
• Log P: 0.545439
• 摩尔折射率: 121.1045 cm^3
• 极化性: 40.50862 Å^3
• 极化表面积: 69.07 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: 0.89
• LOG S: -1.7
• 极化表面积: 69.07 Å^2
• 可自由旋转的化学键: 5