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

• ChemBase编号: 671012
• 分子式: C19H19FN6
• 平均质量: 350.3927632
• 单一同位素质量: 350.16552286
• SMILES: c12c([nH]c(n2)c2c(n[nH]c2)c2cc(F)ccc2)c(nn1C(C1CC1)C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C19H19FN6/c1-10-16-19(26(25-10)11(2)12-6-7-12)23-18(22-16)15-9-21-24-17(15)13-4-3-5-14(20)8-13/h3-5,8-9,11-12H,6-7H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: ZPVFEXITERYFHU-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]-3-(3-fluorophenyl)-1H-pyrazole
• IUPAC传统名: 4-[1-(1-cyclopropylethyl)-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl]-3-(3-fluorophenyl)-1H-pyrazole
• 别名: 1-(1-cyclopropylethyl)-5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.560417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5213022
• LogD (pH = 7.4): 3.5061407
• Log P: 3.5316312
• 摩尔折射率: 118.7959 cm^3
• 极化性: 38.633266 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: 3.98
• LOG S: -5.15
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4