1-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 362540
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1ccccc1)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-16-12-18(26(24-16)13-17-6-3-2-4-7-17)23-19(27)21-14-20(8-9-20)15-25-11-5-10-22-25/h2-7,10-12H,8-9,13-15H2,1H3,(H2,21,23,27)
• InChIKey: RNDGKTRHRRTMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(2-benzyl-5-methylpyrazol-3-yl)-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.293602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2709465
• LogD (pH = 7.4): 2.2715626
• Log P: 2.271571
• 摩尔折射率: 126.6701 cm^3
• 极化性: 39.31162 Å^3
• 极化表面积: 76.77 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: 2.42
• LOG S: -3.92
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7