1-methyl-3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 763659
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(NC(=O)N(CCCC2OCCC2)C)n(ncc1C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncc(c1NC(=O)N(CCCC1CCCO1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-7-4-8-18(13-16)15-25-20(17(2)14-22-25)23-21(26)24(3)11-5-9-19-10-6-12-27-19/h4,7-8,13-14,19H,5-6,9-12,15H2,1-3H3,(H,23,26)
• InChIKey: JSPLEYFWDIYCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 1-methyl-3-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-1-[3-(oxolan-2-yl)propyl]urea
• 别名: N-methyl-N'-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.773791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5890906
• LogD (pH = 7.4): 3.5891404
• Log P: 3.5891411
• 摩尔折射率: 120.0075 cm^3
• 极化性: 40.890457 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.9
• LOG S: -4.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7