4-phenyl-2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyrimidine

• ChemBase编号: 645182
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc(c2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)c1ccnc(n1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H21N7/c1-2-4-16(5-3-1)18-6-8-23-20(25-18)7-11-27-12-10-24-21(27)19-14-17-15-22-9-13-28(17)26-19/h1-6,8,10,12,14,22H,7,9,11,13,15H2
• InChIKey: CHQKXNIFWXLTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyrimidine
• IUPAC传统名: 4-phenyl-2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]pyrimidine
• 别名: 2-{1-[2-(4-phenyl-2-pyrimidinyl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1639624
• LogD (pH = 7.4): 1.9922628
• Log P: 2.5607643
• 摩尔折射率: 128.9502 cm^3
• 极化性: 42.774414 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 0.34
• LOG S: -2.5
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5