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

• ChemBase编号: 775124
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1n[nH]c(c1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C18H29N7O/c1-13(2)7-14-8-16(21-20-14)11-24-5-6-25-17(12-24)9-15(22-25)10-19-18(26)23(3)4/h8-9,13H,5-7,10-12H2,1-4H3,(H,19,26)(H,20,21)
• InChIKey: GRBNXMTXEZATFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25922522
• LogD (pH = 7.4): 0.7414608
• Log P: 0.79467285
• 摩尔折射率: 113.8788 cm^3
• 极化性: 38.62375 Å^3
• 极化表面积: 82.08 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: 2
• Log P: 0.21
• LOG S: -3.31
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6