3-(1H-1,2,3-benzotriazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 637334
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1nc2c(n1CCC(=O)N1CCN(Cc3ncccc3C)CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H24N6O/c1-16-5-4-9-21-18(16)15-24-11-13-25(14-12-24)20(27)8-10-26-19-7-3-2-6-17(19)22-23-26/h2-7,9H,8,10-15H2,1H3
• InChIKey: ZXPINKPUZSCSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-(3-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-3-oxopropyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1574992
• LogD (pH = 7.4): 1.714428
• Log P: 1.7291774
• 摩尔折射率: 114.6985 cm^3
• 极化性: 40.969337 Å^3
• 极化表面积: 67.15 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: 1.46
• LOG S: -1.8
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5