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

• ChemBase编号: 444603
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)n(nc(c1)C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C15H26N4O2/c1-5-19-14(6-11(2)16-19)15(21)18-8-12(7-17(3)4)13(9-18)10-20/h6,12-13,20H,5,7-10H2,1-4H3/t12-,13-/m1/s1
• InChIKey: KOWYVDIKFISPAB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2-ethyl-5-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.132032
• LogD (pH = 7.4): -2.6491818
• Log P: -0.8384766
• 摩尔折射率: 94.9216 cm^3
• 极化性: 31.507172 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: -1.87
• LOG S: -1.06
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5