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

• ChemBase编号: 462107
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c1(n(c(nn1)C1CN(Cc2nc3c([nH]2)cccc3)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1nc2c([nH]1)cccc2)Cn1cccn1
• InChI: InChI=1S/C20H24N8/c1-26-19(14-28-11-5-9-21-28)24-25-20(26)15-6-4-10-27(12-15)13-18-22-16-7-2-3-8-17(16)23-18/h2-3,5,7-9,11,15H,4,6,10,12-14H2,1H3,(H,22,23)
• InChIKey: UASKCKCJQWXOTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.864082 Å^3
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.480462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7426395
• LogD (pH = 7.4): 0.86846715
• Log P: 1.1929955
• 摩尔折射率: 119.8318 cm^3

Provided by Chembridge

• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.58