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

• ChemBase编号: 550758
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)17-7-5-16(6-8-17)13-24-9-10-25-19(14-24)11-18(22-25)12-21-20(26)23(3)4/h5-8,11,15H,9-10,12-14H2,1-4H3,(H,21,26)
• InChIKey: ORAKFOKRWRNZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.897327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57645404
• LogD (pH = 7.4): 2.0174754
• Log P: 2.2003546
• 摩尔折射率: 116.0811 cm^3
• 极化性: 39.961086 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5