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

• ChemBase编号: 777503
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1n2c(cc1CN1CC(Cn3cncc3)CCC1)CNCC2
• Canonical SMILES: C1CN(CC(C1)Cn1cncc1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H24N6/c1-2-14(11-21-6-3-18-13-21)10-20(5-1)12-15-8-16-9-17-4-7-22(16)19-15/h3,6,8,13-14,17H,1-2,4-5,7,9-12H2
• InChIKey: GWAMRIZJUQBSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: 2-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.003471
• LogD (pH = 7.4): -0.6781559
• Log P: 0.14804554
• 摩尔折射率: 98.2301 cm^3
• 极化性: 33.38796 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -0.96
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4