N-cyclopropyl-3-[5-(4-methyl-1H-imidazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 332791
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)c1nc(c[nH]1)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C17H22N6O2/c1-11-9-18-16(19-11)17(25)22-6-7-23-14(10-22)8-13(21-23)4-5-15(24)20-12-2-3-12/h8-9,12H,2-7,10H2,1H3,(H,18,19)(H,20,24)
• InChIKey: ULHIVTWZSPMHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(4-methyl-1H-imidazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(4-methyl-1H-imidazole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-{5-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 11.23074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6008068
• LogD (pH = 7.4): -0.5990613
• Log P: -0.5989765
• 摩尔折射率: 102.7927 cm^3
• 极化性: 34.538395 Å^3
• 极化表面积: 95.91 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: -1.69
• LOG S: -1.56
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5