4-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-1H-pyrazole

• ChemBase编号: 431797
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2cn(nc2)Cc2ccc(cc2)OC)cn(nc1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1cnn(c1)CC1CC1
• InChI: InChI=1S/C18H20N4O/c1-23-18-6-4-15(5-7-18)11-22-13-17(9-20-22)16-8-19-21(12-16)10-14-2-3-14/h4-9,12-14H,2-3,10-11H2,1H3
• InChIKey: KGRGNIJBERBZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-1H-pyrazole
• IUPAC传统名: 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazole
• 别名: 1-(cyclopropylmethyl)-1'-(4-methoxybenzyl)-1H,1'H-4,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.823476
• LogD (pH = 7.4): 2.8235693
• Log P: 2.8235705
• 摩尔折射率: 112.0188 cm^3
• 极化性: 35.33926 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.75
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6