1-methyl-4-{4-[1-methyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}piperazine

• ChemBase编号: 451613
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: n1c(c2nc(sc2)C)nn(c1c1ccc(N2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1nc(nn1C)c1csc(n1)C
• InChI: InChI=1S/C18H22N6S/c1-13-19-16(12-25-13)17-20-18(23(3)21-17)14-4-6-15(7-5-14)24-10-8-22(2)9-11-24/h4-7,12H,8-11H2,1-3H3
• InChIKey: FCTYJDQUYVYYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[1-methyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}piperazine
• IUPAC传统名: 1-methyl-4-{4-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]phenyl}piperazine
• 别名: 1-methyl-4-{4-[1-methyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}piperazine

理论计算性质

JChem

• LogD (pH = 7.4): 2.7420223
• Log P: 3.2888763
• 摩尔折射率: 134.404 cm^3
• 极化性: 39.254276 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0039313

Provided by Chembridge

• Log P: 2.8
• LOG S: -3.17
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0