2-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 841611
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)c1cnccn1)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-26-17-3-4-18(25-8-2-5-22-25)16(13-17)15-23-9-11-24(12-10-23)19-14-20-6-7-21-19/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: XEJRBDWGERIUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-{4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.050844055
• LogD (pH = 7.4): 1.4896944
• Log P: 1.7401423
• 摩尔折射率: 101.9739 cm^3
• 极化性: 38.86382 Å^3
• 极化表面积: 59.31 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: 1.62
• LOG S: -2.13
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5