3-cyclohexyl-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 595953
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c12nc(c3c(n[nH]c3)C3CCCCC3)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C18H20N6S/c1-2-5-12(6-3-1)16-14(9-19-23-16)17-21-15-10-20-24(18(15)22-17)11-13-7-4-8-25-13/h4,7-10,12H,1-3,5-6,11H2,(H,19,23)(H,21,22)
• InChIKey: RMHBECNVGVQHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC传统名: 3-cyclohexyl-4-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• 别名: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.753828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8988044
• LogD (pH = 7.4): 3.8929577
• Log P: 3.909558
• 摩尔折射率: 120.1592 cm^3
• 极化性: 38.114826 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.5
• LOG S: -5.61
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4