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

• ChemBase编号: 647930
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(Cc2c(C)cccc2)CC1)C
• Canonical SMILES: Cc1nc(n(n1)CC(C(=O)N1CCN(CC1)Cc1ccccc1C)C)C
• InChI: InChI=1S/C20H29N5O/c1-15-7-5-6-8-19(15)14-23-9-11-24(12-10-23)20(26)16(2)13-25-18(4)21-17(3)22-25/h5-8,16H,9-14H2,1-4H3
• InChIKey: WKOSQXQFBUYFAX-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-[(2-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• LogD (pH = 7.4): 2.1471293
• Log P: 2.3770313
• 摩尔折射率: 115.8786 cm^3
• 极化性: 39.71376 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6298851

Provided by Chembridge

• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0