2-{5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 788313
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)N(C)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H26N4O2/c1-4-7-13-11-23(12-17(13)22(2)3)19(25)16-10-15(20-21-16)14-8-5-6-9-18(14)24/h5-6,8-10,13,17,24H,4,7,11-12H2,1-3H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: NZTYYRGXJMHZLG-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.159785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6562944
• LogD (pH = 7.4): 0.90625435
• Log P: 1.8014895
• 摩尔折射率: 99.4439 cm^3
• 极化性: 38.90807 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.41
• LOG S: -1.47
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5