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

• ChemBase编号: 506256
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(n(cnc1)C1CCCC1)Cn1nc(cc1)c1cc(c2nccnc2)ccc1
• Canonical SMILES: C1CCC(C1)n1cncc1Cn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C22H22N6/c1-2-7-19(6-1)28-16-24-13-20(28)15-27-11-8-21(26-27)17-4-3-5-18(12-17)22-14-23-9-10-25-22/h3-5,8-14,16,19H,1-2,6-7,15H2
• InChIKey: CJDHVYNELYCDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2-(3-{1-[(3-cyclopentylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2-(3-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.613252
• LogD (pH = 7.4): 3.0776694
• Log P: 3.1362946
• 摩尔折射率: 118.9308 cm^3
• 极化性: 43.87232 Å^3
• 极化表面积: 61.42 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: 3.08
• LOG S: -4.54
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5