4-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(2-methylphenyl)-1H-pyrazole

• ChemBase编号: 783969
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12nc(c3cn(nc3)c3c(C)cccc3)[nH]c1cnn2CC1CC1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C18H18N6/c1-12-4-2-3-5-16(12)23-11-14(8-19-23)17-21-15-9-20-24(18(15)22-17)10-13-6-7-13/h2-5,8-9,11,13H,6-7,10H2,1H3,(H,21,22)
• InChIKey: KNZMRMNMMCNHFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.793657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0909903
• LogD (pH = 7.4): 3.087759
• Log P: 3.1029644
• 摩尔折射率: 114.5205 cm^3
• 极化性: 36.480618 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 4.22
• LOG S: -5.12
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4