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

• ChemBase编号: 629496
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(c2c(c1)cccc2)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H26N6O/c1-23(2)20(27)21-12-16-11-18-14-25(8-9-26(18)22-16)13-17-10-15-6-4-5-7-19(15)24(17)3/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,21,27)
• InChIKey: CGRIJIMOVQXLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(1-methyl-1H-indol-2-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-2-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-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

理论计算性质

Provided by Chembridge

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

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.930923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018320719
• LogD (pH = 7.4): 1.1264552
• Log P: 1.1977847
• 摩尔折射率: 117.751 cm^3
• 极化性: 41.481476 Å^3
• 极化表面积: 58.33 Å^2