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

• ChemBase ID: 707939
• Molecular Formular: C16H25ClN4O2
• Molecular Mass: 340.8483
• Monoisotopic Mass: 340.16660374
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c(c[nH]n1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C16H25ClN4O2/c17-14-7-18-19-15(14)16(23)21-9-12(13(10-21)11-22)8-20-5-3-1-2-4-6-20/h7,12-13,22H,1-6,8-11H2,(H,18,19)/t12-,13-/m1/s1
• InChIKey: NZJBKUOJMFGDMT-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.261151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5036995
• LogD (pH = 7.4): -1.340131
• Log P: 0.49691537
• Molar Refractivity: 91.6638 cm^3
• Polarizability: 34.73063 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: 0.58
• LOG S: -2.18
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4