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

• ChemBase编号: 463408
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1([nH]c2c(c1C)cccc2)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H26N6O/c1-14-17-6-4-5-7-18(17)22-19(14)13-25-8-9-26-16(12-25)10-15(23-26)11-21-20(27)24(2)3/h4-7,10,22H,8-9,11-13H2,1-3H3,(H,21,27)
• InChIKey: ALJVESSJJFPMKD-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 14.952032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30130085
• LogD (pH = 7.4): 1.415091
• Log P: 1.48753
• 摩尔折射率: 117.8955 cm^3
• 极化性: 41.484844 Å^3
• 极化表面积: 69.19 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: 2
• Log P: 0.62
• LOG S: -2.4
• 极化表面积: 69.19 Å^2
• 可自由旋转的化学键: 4