(3S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 596585
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O)C(C)C
• InChI: InChI=1S/C19H33N3O2/c1-7-22-17(11-16(20-22)14(4)5)18(23)21-9-8-19(6,24)15(12-21)10-13(2)3/h11,13-15,24H,7-10,12H2,1-6H3/t15-,19+/m0/s1
• InChIKey: QYJYXQQARQUPBW-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6048467
• LogD (pH = 7.4): 2.6049151
• Log P: 2.6049159
• 摩尔折射率: 108.7817 cm^3
• 极化性: 37.330475 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.4
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5