methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 554634
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1n2c(cc1CN(Cc1cc(n[nH]1)c1ccccc1)C)CNCC2
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1ccccc1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N6/c1-23(13-16-9-17-11-19-7-8-24(17)22-16)12-15-10-18(21-20-15)14-5-3-2-4-6-14/h2-6,9-10,19H,7-8,11-13H2,1H3,(H,20,21)
• InChIKey: MPWRLLLYIYYAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl[(5-phenyl-2H-pyrazol-3-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: N-methyl-1-(3-phenyl-1H-pyrazol-5-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.124881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0424765
• LogD (pH = 7.4): 1.2656622
• Log P: 1.7125335
• 摩尔折射率: 107.0801 cm^3
• 极化性: 37.80227 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.35
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5