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

• ChemBase编号: 699067
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-14(18-6-5-15(2)26-18)7-8-23-9-10-24-17(13-23)11-16(21-24)12-20-19(25)22(3)4/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,20,25)
• InChIKey: ROBFLJVPUDYDEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.787514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0000412
• LogD (pH = 7.4): 0.6980422
• Log P: 1.1574486
• 摩尔折射率: 113.4125 cm^3
• 极化性: 38.60863 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.89
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6