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

• ChemBase编号: 574393
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)CCn2cnnc2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C17H23N5O/c1-15-3-2-4-16(11-15)12-20-7-9-22(10-8-20)17(23)5-6-21-13-18-19-14-21/h2-4,11,13-14H,5-10,12H2,1H3
• InChIKey: LKXALKWTEALWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 1-(3-methylbenzyl)-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1088659
• LogD (pH = 7.4): 0.35964155
• Log P: 0.5584198
• 摩尔折射率: 92.2292 cm^3
• 极化性: 34.357235 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5