3,3-dimethyl-1-{[5-(naphthalen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase编号: 434470
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-24(2)21(27)22-13-19-12-20-15-25(9-10-26(20)23-19)14-16-7-8-17-5-3-4-6-18(17)11-16/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,22,27)
• InChIKey: IWWYKGGKPOMZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{[5-(naphthalen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{[5-(naphthalen-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N,N-dimethyl-N'-{[5-(2-naphthylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.9391985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4053701
• LogD (pH = 7.4): 1.7901425
• Log P: 1.9448222
• 摩尔折射率: 118.3405 cm^3
• 极化性: 42.036167 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4