(3S,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 468276
• 分子式: C15H25ClN4O2
• 平均质量: 328.8376
• 单一同位素质量: 328.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCc1nn(c(c1CN1C[C@@H]([C@H](C1)O)N1CCOCC1)Cl)C
• InChI: InChI=1S/C15H25ClN4O2/c1-3-12-11(15(16)18(2)17-12)8-19-9-13(14(21)10-19)20-4-6-22-7-5-20/h13-14,21H,3-10H2,1-2H3/t13-,14-/m0/s1
• InChIKey: JYPYDBMRUFJZRA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• LogD (pH = 7.4): 0.19345099
• Log P: 0.5515152
• 摩尔折射率: 98.2857 cm^3
• 极化性: 33.922466 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.184674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4494063

Provided by Chembridge

• Log P: -0.31
• LOG S: -0.33
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1