4-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 571886
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c12c([nH]c(n1)c1c(n(nc1)CCC)C)c(nn2C1CCCC1)C
• Canonical SMILES: CCCn1ncc(c1C)c1[nH]c2c(n1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C17H24N6/c1-4-9-22-12(3)14(10-18-22)16-19-15-11(2)21-23(17(15)20-16)13-7-5-6-8-13/h10,13H,4-9H2,1-3H3,(H,19,20)
• InChIKey: FUQVTYIITXSWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{1-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-5-methyl-1-propylpyrazole
• 别名: 1-cyclopentyl-3-methyl-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.72374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7030308
• LogD (pH = 7.4): 2.6981914
• Log P: 2.715971
• 摩尔折射率: 123.506 cm^3
• 极化性: 35.237286 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: 3.57
• LOG S: -4.53
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4