N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 537113
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)CCc2nn3c(c2)CNCC3)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)c1nncn1C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N7O/c1-13-16(19-23-21-12-25(19)2)4-3-5-17(13)22-18(27)7-6-14-10-15-11-20-8-9-26(15)24-14/h3-5,10,12,20H,6-9,11H2,1-2H3,(H,22,27)
• InChIKey: YJBJARIPCQATTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3312403
• LogD (pH = 7.4): 0.3428946
• Log P: 0.7814117
• 摩尔折射率: 128.0905 cm^3
• 极化性: 39.419964 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.33
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5