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

• ChemBase编号: 399888
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12nc(c3c(n(nc3)C)c3ccccc3)[nH]c1cnn2CC1CC1
• Canonical SMILES: Cn1ncc(c1c1ccccc1)c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C18H18N6/c1-23-16(13-5-3-2-4-6-13)14(9-19-23)17-21-15-10-20-24(18(15)22-17)11-12-7-8-12/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22)
• InChIKey: NVHPFNFMUOVNNU-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-methyl-5-phenyl-1H-pyrazole
• IUPAC传统名: 4-[1-(cyclopropylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1-methyl-5-phenylpyrazole
• 别名: 1-(cyclopropylmethyl)-5-(1-methyl-5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.721873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4883087
• LogD (pH = 7.4): 2.4809892
• Log P: 2.498811
• 摩尔折射率: 125.0347 cm^3
• 极化性: 37.171566 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: 3.28
• LOG S: -4.32
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5