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

• ChemBase编号: 500463
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)NCc1cc2n(n1)CCN(C2)Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C19H31N7O/c1-13(2)26-15(4)18(14(3)21-26)12-24-7-8-25-17(11-24)9-16(22-25)10-20-19(27)23(5)6/h9,13H,7-8,10-12H2,1-6H3,(H,20,27)
• InChIKey: QAEJFUFJGBPSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-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: 14.457182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8745317
• LogD (pH = 7.4): 0.3808898
• Log P: 0.48751998
• 摩尔折射率: 129.7023 cm^3
• 极化性: 40.302902 Å^3
• 极化表面积: 71.22 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: 1
• Log P: -0.01
• LOG S: -3.23
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 5