N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 362884
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCc1nn2c(c1)CNCC2)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H24N6O2/c1-23-16-5-3-13(9-17(16)24(2)19(23)27)11-21-18(26)6-4-14-10-15-12-20-7-8-25(15)22-14/h3,5,9-10,20H,4,6-8,11-12H2,1-2H3,(H,21,26)
• InChIKey: RRHQEKBBDDUIRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0448005
• LogD (pH = 7.4): -0.37098044
• Log P: 0.0675327
• 摩尔折射率: 113.1028 cm^3
• 极化性: 38.67176 Å^3
• 极化表面积: 82.5 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: -0.8
• LOG S: -2.51
• 极化表面积: 85.88 Å^2
• 可自由旋转的化学键: 5