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

• ChemBase编号: 394542
• 分子式: C18H17ClN6
• 平均质量: 352.82078
• 单一同位素质量: 352.12032225
• SMILES: c12nc(c3c(n(nc3)CC=C)C)[nH]c1cnn2Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN6/c1-3-7-24-12(2)15(9-20-24)17-22-16-10-21-25(18(16)23-17)11-13-5-4-6-14(19)8-13/h3-6,8-10H,1,7,11H2,2H3,(H,22,23)
• InChIKey: QQTXNQZTLVOZAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.03
• LOG S: -5.21
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 131.8088 cm^3
• 极化性: 38.129063 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
• Acid pKa: 8.840079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.398413
• LogD (pH = 7.4): 3.3966274
• Log P: 3.4103363