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

• ChemBase编号: 649868
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(Cn3nccc3)cccc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H27N7O/c1-25(2)21(29)22-13-19-12-20-16-26(10-11-28(20)24-19)14-17-6-3-4-7-18(17)15-27-9-5-8-23-27/h3-9,12H,10-11,13-16H2,1-2H3,(H,22,29)
• InChIKey: GKQDSNIYOJPIKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35892555
• LogD (pH = 7.4): 0.9744264
• Log P: 1.1076787
• 摩尔折射率: 135.4063 cm^3
• 极化性: 42.679085 Å^3
• 极化表面积: 71.22 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: -0.03
• LOG S: -3.35
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 6