[(3R,4R)-4-[(dimethylamino)methyl]-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 526559
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C19H28N4O/c1-21(2)9-16-11-23(13-18(16)14-24)12-17-10-22(3)20-19(17)15-7-5-4-6-8-15/h4-8,10,16,18,24H,9,11-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: WIVNUHIXXDWDOY-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9764307
• LogD (pH = 7.4): -1.3573474
• Log P: 1.4298242
• 摩尔折射率: 110.1391 cm^3
• 极化性: 39.401432 Å^3
• 极化表面积: 44.53 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: 0.74
• LOG S: -1.22
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6