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

• ChemBase编号: 832386
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1c(csc1C)CN1CCN(Cc2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H23N5S/c1-16-21-18(15-25-16)14-23-10-8-22(9-11-23)13-17-4-2-5-19(12-17)24-7-3-6-20-24/h2-7,12,15H,8-11,13-14H2,1H3
• InChIKey: QCKCFCHXJKMZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21164265
• LogD (pH = 7.4): 1.9294285
• Log P: 2.435383
• 摩尔折射率: 102.752 cm^3
• 极化性: 39.9056 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.82
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5