(3S,4S)-4-(morpholin-4-yl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol

• ChemBase编号: 540776
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-18-14-24(13-17(18)23-8-10-27-11-9-23)20-12-16(15-4-2-1-3-5-15)22-19-6-7-21-25(19)20/h1-7,12,17-18,26H,8-11,13-14H2/t17-,18-/m0/s1
• InChIKey: BNDVGIDBSOXVNZ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-morpholin-4-yl-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7965295
• LogD (pH = 7.4): 1.8755503
• Log P: 1.9414344
• 摩尔折射率: 112.977 cm^3
• 极化性: 40.584476 Å^3
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.26
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 3