1-[2-(methylsulfanyl)ethyl]-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase编号: 549966
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: n1(nccc1)Cc1cc(CN2CCN(CC2)CCSC)ccc1
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H26N4S/c1-23-13-12-20-8-10-21(11-9-20)15-17-4-2-5-18(14-17)16-22-7-3-6-19-22/h2-7,14H,8-13,15-16H2,1H3
• InChIKey: JVJKXROLBSHIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)ethyl]-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[2-(methylsulfanyl)ethyl]-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• 别名: 1-[2-(methylthio)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.055294167
• LogD (pH = 7.4): 1.7136492
• Log P: 2.7064645
• 摩尔折射率: 111.2927 cm^3
• 极化性: 38.624767 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.75
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7