[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 747839
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)cc(n[nH]1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H32N4O3/c1-13(2)17-7-18(21-20-17)19(26)23-9-15(16(10-23)12-25)8-22-5-3-14(11-24)4-6-22/h7,13-16,24-25H,3-6,8-12H2,1-2H3,(H,20,21)/t15-,16-/m1/s1
• InChIKey: OUGXPBZUJSKVNI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(5-isopropyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.83518
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5377307
• LogD (pH = 7.4): -1.9878267
• Log P: -0.72629106
• Molar Refractivity: 102.7007 cm^3
• Polarizability: 38.853172 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.28
• LOG S: -2.07
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 6