1-benzyl-3-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}urea

• ChemBase编号: 656790
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(c(cn1)C(NC(=O)NCc1ccccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)NCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14(23-19(25)21-12-16-8-4-3-5-9-16)17-13-22-24(15(17)2)18-10-6-7-11-20-18/h3-11,13-14H,12H2,1-2H3,(H2,21,23,25)
• InChIKey: PQBVZRVNMRIDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}urea
• IUPAC传统名: 1-benzyl-3-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}urea
• 别名: N-benzyl-N'-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.620772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6110778
• LogD (pH = 7.4): 2.611203
• Log P: 2.6112044
• 摩尔折射率: 98.248 cm^3
• 极化性: 36.89847 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.29
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5