[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 642986
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H30N4O2/c1-6-21-16(7-15(18-21)12(2)3)17(23)20-9-13(8-19(4)5)14(10-20)11-22/h7,12-14,22H,6,8-11H2,1-5H3/t13-,14-/m1/s1
• InChIKey: LCAGKCRGSFIZBJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}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): -2.8884664
• LogD (pH = 7.4): -1.4056591
• Log P: 0.40504554
• 摩尔折射率: 104.123 cm^3
• 极化性: 35.18093 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: -0.99
• LOG S: -2.02
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6