3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea

• ChemBase编号: 834072
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12n(ncc1CNC(=O)Nc1n(ncc1)CC1CC=CCC1)cccn2
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H21N7O/c26-18(20-11-15-12-22-24-10-4-8-19-17(15)24)23-16-7-9-21-25(16)13-14-5-2-1-3-6-14/h1-2,4,7-10,12,14H,3,5-6,11,13H2,(H2,20,23,26)
• InChIKey: AVIMFTOJDNBHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.31699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7747142
• LogD (pH = 7.4): 1.7747978
• Log P: 1.7747993
• 摩尔折射率: 121.8409 cm^3
• 极化性: 36.663364 Å^3
• 极化表面积: 89.14 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: 1.81
• LOG S: -3.31
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5