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

• ChemBase编号: 650143
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(Cc2ncccc2C)CC1)C
• Canonical SMILES: Cc1nc(n(n1)CC(C(=O)N1CCN(CC1)Cc1ncccc1C)C)C
• InChI: InChI=1S/C19H28N6O/c1-14-6-5-7-20-18(14)13-23-8-10-24(11-9-23)19(26)15(2)12-25-17(4)21-16(3)22-25/h5-7,15H,8-13H2,1-4H3
• InChIKey: UJDLQFIFMDJWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77765745
• LogD (pH = 7.4): 1.2897019
• Log P: 1.3023747
• 摩尔折射率: 113.1995 cm^3
• 极化性: 38.820435 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: 0.21
• LOG S: -1.99
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5