1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 518186
• 分子式: C16H19Cl2N5O
• 平均质量: 368.26096
• 单一同位素质量: 367.09666561
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)Cl)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H19Cl2N5O/c1-11-19-15(21-20-11)4-5-16(24)23-8-6-22(7-9-23)12-2-3-13(17)14(18)10-12/h2-3,10H,4-9H2,1H3,(H,19,20,21)
• InChIKey: XMHFJNHMRXLPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(3,4-dichlorophenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• LogD (pH = 7.4): 2.77628
• Log P: 2.784052
• 摩尔折射率: 96.6517 cm^3
• 极化性: 35.95761 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.78324

Provided by Chembridge

• Log P: 2.1
• LOG S: -3.68
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1