(3S,4S)-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 352099
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(N3C[C@@H]([C@H](C3)O)N3CCCC3)cc(nc1cc(n2)C)c1ccccc1
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)c1ccccc1)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-15-11-20-22-17(16-7-3-2-4-8-16)12-21(26(20)23-15)25-13-18(19(27)14-25)24-9-5-6-10-24/h2-4,7-8,11-12,18-19,27H,5-6,9-10,13-14H2,1H3/t18-,19-/m0/s1
• InChIKey: DUJLNWPENKPESU-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.168581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4644977
• LogD (pH = 7.4): 1.1626378
• Log P: 2.6971025
• 摩尔折射率: 116.035 cm^3
• 极化性: 41.66726 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.57
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3