[(3R,4R)-4-(morpholin-4-ylmethyl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 431147
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-14-17-13-24(12-16(17)11-23-6-8-27-9-7-23)20(26)18-10-21-22-19(18)15-4-2-1-3-5-15/h1-5,10,16-17,25H,6-9,11-14H2,(H,21,22)/t16-,17-/m1/s1
• InChIKey: QYGKIJXYMLLPJQ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.808868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1325879
• LogD (pH = 7.4): 0.27738288
• Log P: 0.44424334
• Molar Refractivity: 104.3267 cm^3
• Polarizability: 40.71912 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.87
• LOG S: -2.47
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 5