[(3R,4R)-4-(azepan-1-ylmethyl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 547367
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H30N4O2/c24-13-15-12-23(11-14(15)10-22-8-3-1-2-4-9-22)19(25)18-16-6-5-7-17(16)20-21-18/h14-15,24H,1-13H2,(H,20,21)/t14-,15-/m1/s1
• InChIKey: VDRWKKUIJABDDH-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.341382
• LogD (pH = 7.4): -1.2015542
• Log P: 1.0822325
• Molar Refractivity: 99.7717 cm^3
• Polarizability: 37.41745 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.24
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4