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

• ChemBase编号: 647458
• 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)c(n(nc1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cnn(c1C)C
• InChI: InChI=1S/C14H24N4O2/c1-10-13(5-15-17(10)4)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: JYQVUEFVJMHYGX-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,5-dimethyl-1H-pyrazole-4-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(1,5-dimethylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}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): -4.3405843
• LogD (pH = 7.4): -2.857799
• Log P: -1.0470945
• 摩尔折射率: 90.8537 cm^3
• 极化性: 29.67181 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: -1.78
• LOG S: -1.03
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4