5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 707483
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(Cc3ncccc3C)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H20N6O/c1-13-3-2-6-19-17(13)12-23-7-9-24(10-8-23)18(25)14-4-5-15-16(11-14)21-22-20-15/h2-6,11H,7-10,12H2,1H3,(H,20,21,22)
• InChIKey: YTLDOFVMOOWWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,2,3-benzotriazole
• 别名: 5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.207578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1202115
• LogD (pH = 7.4): 1.4776018
• Log P: 1.5480882
• 摩尔折射率: 95.9547 cm^3
• 极化性: 37.0669 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.71
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3