N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 571455
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n12nc(cc1CNCC2)CCC(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C23H26N4O2/c28-21(12-11-19-15-20-16-24-13-14-27(20)26-19)25-22(17-7-3-1-4-8-17)23(29)18-9-5-2-6-10-18/h1-10,15,22-24,29H,11-14,16H2,(H,25,28)/t22-,23+/m0/s1
• InChIKey: FQVBMCVFCJKMIY-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.070089
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.15305746
• LogD (pH = 7.4): 1.5207615
• Log P: 1.9592756
• 摩尔折射率: 123.1795 cm^3
• 极化性: 43.59105 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.27
• LOG S: -3.13
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7