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

• ChemBase编号: 522766
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nn(c(c1)c1ccccc1)C)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)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-21(2)10-15-11-23(12-16(15)13-24)19(25)17-9-18(22(3)20-17)14-7-5-4-6-8-14/h4-9,15-16,24H,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: HTHXJJGLWIMLKO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(1-methyl-5-phenylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1-methyl-5-phenyl-1H-pyrazol-3-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): -2.587023
• LogD (pH = 7.4): -1.1042827
• Log P: 0.70642096
• 摩尔折射率: 110.3457 cm^3
• 极化性: 38.832764 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: -0.95
• LOG S: -2.2
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5