N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 395336
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H22N6O/c26-19(18-12-16-13-20-8-11-25(16)23-18)22-17(15-4-2-1-3-5-15)6-9-24-10-7-21-14-24/h1-5,7,10,12,14,17,20H,6,8-9,11,13H2,(H,22,26)
• InChIKey: CZYWTHQGWLJOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.3226787
• LogD (pH = 7.4): 0.63305265
• Log P: 0.9192244
• 摩尔折射率: 110.8097 cm^3
• 极化性: 37.743977 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.139849
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 0.81
• LOG S: -2.45
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4