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

• ChemBase编号: 624449
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H22N6OS/c1-14-4-3-7-19-17(14)24-10-8-23(9-11-24)12-15-5-6-16(25-15)26-18-21-20-13-22(18)2/h3-7,13H,8-12H2,1-2H3
• InChIKey: LIYITVYHIJFLQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89503676
• LogD (pH = 7.4): 2.6110427
• Log P: 2.7103803
• 摩尔折射率: 106.2164 cm^3
• 极化性: 39.167698 Å^3
• 极化表面积: 63.22 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: 2.26
• LOG S: -2.82
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5