1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 663774
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: n1n2c(cc1CN1CCN(Cc3n(ccn3)C)CC1)CNCC2
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H25N7/c1-20-4-3-18-16(20)13-22-8-6-21(7-9-22)12-14-10-15-11-17-2-5-23(15)19-14/h3-4,10,17H,2,5-9,11-13H2,1H3
• InChIKey: KMEIPCSKACOSJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.876556
• LogD (pH = 7.4): -1.0081509
• Log P: -0.51923525
• 摩尔折射率: 101.9796 cm^3
• 极化性: 34.91301 Å^3
• 极化表面积: 54.15 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: 5
• 质子供体: 1
• Log P: -1.85
• LOG S: -0.22
• 极化表面积: 54.15 Å^2
• 可自由旋转的化学键: 4