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

• ChemBase编号: 560359
• 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(c2cncnc2)ccc1
• Canonical SMILES: C1CCC(C1)n1cncc1Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C22H22N6/c1-2-7-20(6-1)28-16-25-13-21(28)14-27-9-8-22(26-27)18-5-3-4-17(10-18)19-11-23-15-24-12-19/h3-5,8-13,15-16,20H,1-2,6-7,14H2
• InChIKey: ALTGLVFWRXZFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.739216
• LogD (pH = 7.4): 3.203653
• Log P: 3.2622788
• 摩尔折射率: 120.2809 cm^3
• 极化性: 43.874374 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: 2.87
• LOG S: -4.36
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5