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

• ChemBase编号: 818983
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1)C
• InChI: InChI=1S/C17H30N4O/c1-4-21-14(3)15(13(2)18-21)10-19-11-16(17(22)12-19)20-8-6-5-7-9-20/h16-17,22H,4-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: IWSZKAREJZPYTM-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1818874
• LogD (pH = 7.4): -0.5953528
• Log P: 1.1571599
• 摩尔折射率: 101.8187 cm^3
• 极化性: 34.88884 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.2
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4