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

• ChemBase编号: 864393
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12n(nc(c1)CNC(=O)NCc1sccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1cccs1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c25-19(21-13-18-7-4-10-26-18)20-12-15-11-17-14-23(8-9-24(17)22-15)16-5-2-1-3-6-16/h4,7,10-11,16H,1-3,5-6,8-9,12-14H2,(H2,20,21,25)
• InChIKey: FBJLPDOGGAIDPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25009727
• LogD (pH = 7.4): 1.9590663
• Log P: 2.4438212
• 摩尔折射率: 114.8977 cm^3
• 极化性: 39.81798 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.46
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5