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

• ChemBase编号: 723819
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(c(cn1)C(NC(=O)NCCc1ccccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)NCCc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15(24-20(26)22-13-11-17-8-4-3-5-9-17)18-14-23-25(16(18)2)19-10-6-7-12-21-19/h3-10,12,14-15H,11,13H2,1-2H3,(H2,22,24,26)
• InChIKey: JGVKRDBGQZQGMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759076
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8997388
• LogD (pH = 7.4): 2.899864
• Log P: 2.8998656
• 摩尔折射率: 103.003 cm^3
• 极化性: 38.742695 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -5.79
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6