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

• ChemBase编号: 478435
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)n(nc(c1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C14H24N4O2/c1-10-5-13(17(4)15-10)14(20)18-7-11(6-16(2)3)12(8-18)9-19/h5,11-12,19H,6-9H2,1-4H3/t11-,12-/m1/s1
• InChIKey: NJTWRNGYDHEXQD-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1,3-dimethyl-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): -4.4888477
• LogD (pH = 7.4): -3.0059898
• Log P: -1.1952845
• 摩尔折射率: 90.173 cm^3
• 极化性: 29.67165 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.4
• LOG S: -0.51
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4