1-(3,5-dimethylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-one

• ChemBase编号: 841640
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)CN(Cc2nn3c(c2)CNCC3)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H25N5O/c1-14-7-15(2)9-17(8-14)23-6-5-22(13-19(23)25)12-16-10-18-11-20-3-4-24(18)21-16/h7-10,20H,3-6,11-13H2,1-2H3
• InChIKey: DKIFJAPBUGHNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7789454
• LogD (pH = 7.4): 0.9350545
• Log P: 1.3624686
• 摩尔折射率: 109.7296 cm^3
• 极化性: 37.69598 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.22
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3