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

• ChemBase编号: 754035
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12nc(c3c(nn(c3)CC=C)C)[nH]c2cnn1C(c1ccccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)c1[nH]c2c(n1)n(nc2)C(c1ccccc1)C)C
• InChI: InChI=1S/C19H20N6/c1-4-10-24-12-16(13(2)23-24)18-21-17-11-20-25(19(17)22-18)14(3)15-8-6-5-7-9-15/h4-9,11-12,14H,1,10H2,2-3H3,(H,21,22)
• InChIKey: ABTQCMZHVIPKIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.751961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1441789
• LogD (pH = 7.4): 3.138009
• Log P: 3.1546752
• 摩尔折射率: 130.8646 cm^3
• 极化性: 38.12939 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: 3.63
• LOG S: -4.72
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5