1-[(3-methylphenyl)methyl]-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 590378
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n12c(c(cn1)CNC(=O)NCc1cc(ccc1)C)cccc2
• Canonical SMILES: O=C(NCc1cnn2c1cccc2)NCc1cccc(c1)C
• InChI: InChI=1S/C17H18N4O/c1-13-5-4-6-14(9-13)10-18-17(22)19-11-15-12-20-21-8-3-2-7-16(15)21/h2-9,12H,10-11H2,1H3,(H2,18,19,22)
• InChIKey: RAWDSDRHKXHIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea
• 别名: N-(3-methylbenzyl)-N'-(pyrazolo[1,5-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.72138
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.575766
• LogD (pH = 7.4): 2.5758224
• Log P: 2.575823
• 摩尔折射率: 97.1223 cm^3
• 极化性: 33.174793 Å^3
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.45
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 4