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

• ChemBase编号: 444513
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1sc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H23N7OS/c1-23(2)18(26)19-10-13-9-14-11-24(7-8-25(14)22-13)12-15-3-4-17(27-15)16-5-6-20-21-16/h3-6,9H,7-8,10-12H2,1-2H3,(H,19,26)(H,20,21)
• InChIKey: HCDKSUUCNHROCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28207397
• LogD (pH = 7.4): 1.1638275
• Log P: 1.2021927
• 摩尔折射率: 117.0159 cm^3
• 极化性: 40.94952 Å^3
• 极化表面积: 82.08 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: 0.07
• LOG S: -3.38
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5