1-methyl-3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 474653
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-8-4-5-11-18(15)24-19(14-16(2)22-24)21-20(25)23(3)12-6-9-17-10-7-13-26-17/h4-5,8,11,14,17H,6-7,9-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: OFSHJOMQRAFQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 1-methyl-3-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(oxolan-2-yl)propyl]urea
• 别名: N-methyl-N'-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.935703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1403477
• LogD (pH = 7.4): 3.140571
• Log P: 3.1405754
• 摩尔折射率: 104.4035 cm^3
• 极化性: 39.799946 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.23
• LOG S: -4.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6