2-methoxy-3-(3-{1-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine

• ChemBase编号: 744462
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(ccn1CCn1nccc1C)c1cc(c2c(nccn2)OC)ccc1
• Canonical SMILES: COc1nccnc1c1cccc(c1)c1ccn(n1)CCn1nccc1C
• InChI: InChI=1S/C20H20N6O/c1-15-6-8-23-26(15)13-12-25-11-7-18(24-25)16-4-3-5-17(14-16)19-20(27-2)22-10-9-21-19/h3-11,14H,12-13H2,1-2H3
• InChIKey: JXHLYKBCEKGLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-(3-{1-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2-methoxy-3-(3-{1-[2-(5-methylpyrazol-1-yl)ethyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2-methoxy-3-(3-{1-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8973553
• LogD (pH = 7.4): 2.8978348
• Log P: 2.897841
• 摩尔折射率: 125.0948 cm^3
• 极化性: 41.483463 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.16
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6