({5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 567543
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc3nn[nH]c3cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C18H24N8O/c1-24(2)11-16-21-22-17(25(16)3)13-5-4-8-26(10-13)18(27)12-6-7-14-15(9-12)20-23-19-14/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,20,23)
• InChIKey: MFYBVNSXQURHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 8.215336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7311371
• LogD (pH = 7.4): 0.19486544
• Log P: 0.16318528
• 摩尔折射率: 104.9502 cm^3
• 极化性: 39.42769 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.15
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4