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

• ChemBase编号: 856786
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12c([nH]c(n1)c1c(n(nc1)CC=C)C)c(nn2c1ccc(cc1)C)C
• Canonical SMILES: C=CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2C)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N6/c1-5-10-24-14(4)16(11-20-24)18-21-17-13(3)23-25(19(17)22-18)15-8-6-12(2)7-9-15/h5-9,11H,1,10H2,2-4H3,(H,21,22)
• InChIKey: LENGFPXGWYVIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[3-methyl-1-(4-methylphenyl)-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-(4-methylphenyl)-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)-3-methyl-1-(4-methylphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.617789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3768992
• LogD (pH = 7.4): 3.3621488
• Log P: 3.3845685
• 摩尔折射率: 121.4824 cm^3
• 极化性: 38.74416 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: 4.26
• LOG S: -5.26
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4