(2S,3R)-2-amino-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxybutan-1-one

• ChemBase编号: 612440
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]([C@H](O)C)N)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)N)O
• InChI: InChI=1S/C23H26N4O2/c1-15(28)21(24)23(29)27-13-12-19-18(14-27)22(26-25-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,20-21,28H,12-14,24H2,1H3,(H,25,26)/t15-,21+/m1/s1
• InChIKey: XDYRBHDVJSNHAI-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxybutan-1-one
• IUPAC传统名: (2S,3R)-2-amino-1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxybutan-1-one
• 别名: (2R,3S)-3-amino-4-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.968242
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48889062
• LogD (pH = 7.4): 1.2046801
• Log P: 1.8337088
• 摩尔折射率: 113.6558 cm^3
• 极化性: 43.590603 Å^3
• 极化表面积: 95.24 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: 3
• Log P: 2.97
• LOG S: -4.58
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 5