1-[2-(propan-2-yl)phenyl]-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 687759
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n12c(c(cn1)CNC(=O)Nc1c(C(C)C)cccc1)cccc2
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C18H20N4O/c1-13(2)15-7-3-4-8-16(15)21-18(23)19-11-14-12-20-22-10-6-5-9-17(14)22/h3-10,12-13H,11H2,1-2H3,(H2,19,21,23)
• InChIKey: KNKNAYTXUQSWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(propan-2-yl)phenyl]-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-(2-isopropylphenyl)-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea
• 别名: N-(2-isopropylphenyl)-N'-(pyrazolo[1,5-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.597733
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.600449
• LogD (pH = 7.4): 3.600505
• Log P: 3.600506
• 摩尔折射率: 103.2177 cm^3
• 极化性: 35.008236 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: 3.68
• LOG S: -4.59
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 4