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

• ChemBase编号: 637704
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C18H32N4O2/c1-6-22-17(8-16(19-22)13(2)3)18(24)21-10-14(9-20(4)5)7-15(11-21)12-23/h8,13-15,23H,6-7,9-12H2,1-5H3/t14-,15+/m1/s1
• InChIKey: SYUNZRWHJHZFHZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5345657
• LogD (pH = 7.4): -1.2462708
• Log P: 0.8496142
• 摩尔折射率: 108.724 cm^3
• 极化性: 37.019432 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.46
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6