[(3R,4R)-4-[(dimethylamino)methyl]-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 543867
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)c(nn(c1C)CC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H28N4O2/c1-6-20-12(3)15(11(2)17-20)16(22)19-8-13(7-18(4)5)14(9-19)10-21/h13-14,21H,6-10H2,1-5H3/t13-,14-/m1/s1
• InChIKey: UBMKPLJAQHGXGP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.852815
• LogD (pH = 7.4): -2.369626
• Log P: -0.5589164
• 摩尔折射率: 100.1938 cm^3
• 极化性: 33.265594 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.08
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5