5-methyl-4-[3-methyl-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 707541
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c12c([nH]c(n1)c1c(n(nc1)CC=C)C)c(nn2CC(C)C)C
• Canonical SMILES: C=CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2C)CC(C)C
• InChI: InChI=1S/C16H22N6/c1-6-7-21-12(5)13(8-17-21)15-18-14-11(4)20-22(9-10(2)3)16(14)19-15/h6,8,10H,1,7,9H2,2-5H3,(H,18,19)
• InChIKey: FNQWTBCTOKCFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[3-methyl-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 5-methyl-4-[3-methyl-1-(2-methylpropyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(prop-2-en-1-yl)pyrazole
• 别名: 5-(1-allyl-5-methyl-1H-pyrazol-4-yl)-1-isobutyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.730076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.44401
• LogD (pH = 7.4): 2.4399538
• Log P: 2.4574916
• 摩尔折射率: 120.7271 cm^3
• 极化性: 33.966946 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.17
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5