[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 321071
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c[nH]nc1c1cccc(c1)OC)C
• InChI: InChI=1S/C20H28N4O3/c1-4-23(2)10-15-11-24(12-16(15)13-25)20(26)18-9-21-22-19(18)14-6-5-7-17(8-14)27-3/h5-9,15-16,25H,4,10-13H2,1-3H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: LKLQGPVKLJKFBF-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.650287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.517857
• LogD (pH = 7.4): -1.21681
• Log P: 0.65189993
• Molar Refractivity: 106.464 cm^3
• Polarizability: 41.432224 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.18
• LOG S: -3.07
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 7