1-methyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-phenylpiperazine

• ChemBase编号: 760408
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H23N5OS/c1-22-10-11-24(13-17(22)15-6-4-3-5-7-15)12-16-8-9-18(25-16)26-19-21-20-14-23(19)2/h3-9,14,17H,10-13H2,1-2H3
• InChIKey: PHDDERJSLDRNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-phenylpiperazine
• IUPAC传统名: 1-methyl-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-phenylpiperazine
• 别名: 1-methyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2799948
• LogD (pH = 7.4): 2.040213
• Log P: 2.7132938
• 摩尔折射率: 106.8029 cm^3
• 极化性: 40.515396 Å^3
• 极化表面积: 50.33 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: 1.94
• LOG S: -2.54
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5