[(3R,4R)-4-(azepan-1-ylmethyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 715449
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cn(nc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-15(2)23-13-16(9-20-23)19(25)22-11-17(18(12-22)14-24)10-21-7-5-3-4-6-8-21/h9,13,15,17-18,24H,3-8,10-12,14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: JSTPEPDJLCRZEM-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(1-isopropylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6052794
• LogD (pH = 7.4): -1.481402
• Log P: 0.82166195
• Molar Refractivity: 111.6144 cm^3
• Polarizability: 38.212097 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -2.14
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5