N-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-7-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 661113
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12[nH]c3c(c1CCCC2=O)ccc(c3)NC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c1c2CCCC1=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H23N5O2/c27-19-3-1-2-17-16-6-4-13(11-18(16)24-21(17)19)23-20(28)7-5-14-10-15-12-22-8-9-26(15)25-14/h4,6,10-11,22,24H,1-3,5,7-9,12H2,(H,23,28)
• InChIKey: BQZYLMFVCAVCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-7-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(8-oxo-5,6,7,9-tetrahydrocarbazol-2-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-7-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.145722
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6872254
• LogD (pH = 7.4): 0.9865878
• Log P: 1.4251077
• 摩尔折射率: 119.1127 cm^3
• 极化性: 41.585052 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.54
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4