5-(3-methoxyphenyl)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-1,2,4-triazine

• ChemBase编号: 391857
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H22N6OS/c1-14-21-16(13-27-14)12-24-6-8-25(9-7-24)19-22-18(11-20-23-19)15-4-3-5-17(10-15)26-2/h3-5,10-11,13H,6-9,12H2,1-2H3
• InChIKey: FANIHXSJPGZNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-1,2,4-triazine
• IUPAC传统名: 5-(3-methoxyphenyl)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-1,2,4-triazine
• 别名: 5-(3-methoxyphenyl)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5699153
• LogD (pH = 7.4): 2.1512415
• Log P: 2.167122
• 摩尔折射率: 107.9772 cm^3
• 极化性: 41.39666 Å^3
• 极化表面积: 67.27 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.76
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4