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

• ChemBase编号: 837645
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12c([nH]c(n2)c2c(nn(c2)C)c2ccccc2)c(nn1C(C1CC1)C)C
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C20H22N6/c1-12-17-20(26(23-12)13(2)14-9-10-14)22-19(21-17)16-11-25(3)24-18(16)15-7-5-4-6-8-15/h4-8,11,13-14H,9-10H2,1-3H3,(H,21,22)
• InChIKey: GARIAQDSLKNSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-methyl-3-phenyl-1H-pyrazole
• IUPAC传统名: 4-[1-(1-cyclopropylethyl)-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl]-1-methyl-3-phenylpyrazole
• 别名: 1-(1-cyclopropylethyl)-3-methyl-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.552815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5023878
• LogD (pH = 7.4): 3.4866853
• Log P: 3.5126054
• 摩尔折射率: 133.7955 cm^3
• 极化性: 40.788887 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: 3.85
• LOG S: -5.02
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4