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

• ChemBase编号: 727788
• 分子式: C19H23N9
• 平均质量: 377.44622
• 单一同位素质量: 377.20764178
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc3c([nH]2)cccc3)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1nc2c([nH]1)cccc2)Cn1cncn1
• InChI: InChI=1S/C19H23N9/c1-26-18(11-28-13-20-12-21-28)24-25-19(26)14-6-8-27(9-7-14)10-17-22-15-4-2-3-5-16(15)23-17/h2-5,12-14H,6-11H2,1H3,(H,22,23)
• InChIKey: UQNLUVVPBVHMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4804535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3568119
• LogD (pH = 7.4): 0.13465686
• Log P: 0.3505685
• 摩尔折射率: 119.1599 cm^3
• 极化性: 40.981148 Å^3
• 极化表面积: 93.34 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: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.53
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 5