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

• ChemBase编号: 315724
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-25(2)20(28)21-12-17-10-18-14-26(8-9-27(18)24-17)13-16-11-22-23-19(16)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,21,28)(H,22,23)
• InChIKey: CLKWVRKSANROOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.311854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10294851
• LogD (pH = 7.4): 1.1777948
• Log P: 1.2926052
• 摩尔折射率: 120.3419 cm^3
• 极化性: 42.270306 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: 0.25
• LOG S: -3.49
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5