3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-[2-(2-methoxyphenyl)ethyl]urea

• ChemBase编号: 622635
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H26N4O2/c1-13-12-21-23(14(2)15-8-9-15)18(13)22-19(24)20-11-10-16-6-4-5-7-17(16)25-3/h4-7,12,14-15H,8-11H2,1-3H3,(H2,20,22,24)
• InChIKey: FLIAZMYTOHKDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-[2-(2-methoxyphenyl)ethyl]urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-1-[2-(2-methoxyphenyl)ethyl]urea
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-N'-[2-(2-methoxyphenyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.877134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1842222
• LogD (pH = 7.4): 3.1842737
• Log P: 3.1842744
• 摩尔折射率: 109.8839 cm^3
• 极化性: 37.271133 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.72
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7