[(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 511287
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-16-19-15-26(14-18(19)13-25-10-6-1-2-7-11-25)22(28)21-12-20(23-24-21)17-8-4-3-5-9-17/h3-5,8-9,12,18-19,27H,1-2,6-7,10-11,13-16H2,(H,23,24)/t18-,19-/m1/s1
• InChIKey: PFIIGKFEKGFRMI-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-phenyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.14874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5560006
• LogD (pH = 7.4): -0.47213563
• Log P: 0.97064275
• Molar Refractivity: 111.8727 cm^3
• Polarizability: 43.71764 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.87
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5