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

• ChemBase编号: 647893
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c3ccn(c3ccc1)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C20H26N6O/c1-23(2)20(27)21-12-16-11-17-14-25(9-10-26(17)22-16)13-15-5-4-6-19-18(15)7-8-24(19)3/h4-8,11H,9-10,12-14H2,1-3H3,(H,21,27)
• InChIKey: QTPJBUKLHUQUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(1-methyl-1H-indol-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-[(1-methylindol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(1-methyl-1H-indol-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: 14.949106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23251016
• LogD (pH = 7.4): 1.1319814
• Log P: 1.2777835
• 摩尔折射率: 117.8735 cm^3
• 极化性: 41.480957 Å^3
• 极化表面积: 58.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.35
• 极化表面积: 58.33 Å^2
• 可自由旋转的化学键: 4