N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 603283
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H22N6O/c1-23-9-10-25-16(12-23)11-17(22-25)19(26)21-18(13-24-8-7-20-14-24)15-5-3-2-4-6-15/h2-8,11,14,18H,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: RWPNLBKHUOKZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.116869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22292325
• LogD (pH = 7.4): 1.1643449
• Log P: 1.2423126
• 摩尔折射率: 111.239 cm^3
• 极化性: 37.74361 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 0.99
• LOG S: -2.6
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5