N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 744578
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(cnn1)CC)CN(C(=O)CCN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)CCN1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H30N6O/c1-4-25-16-21-22-19(25)15-23(3)20(27)8-9-24-10-12-26(13-11-24)18-7-5-6-17(2)14-18/h5-7,14,16H,4,8-13,15H2,1-3H3
• InChIKey: CJXUURUDLFQXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.498318
• LogD (pH = 7.4): 0.27525416
• Log P: 1.0964382
• 摩尔折射率: 110.7334 cm^3
• 极化性: 40.94364 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.14
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7