1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 829744
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(CC(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c([nH]nc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H32N4O2/c1-14-18(15(2)21-20-14)9-19(25)23-11-16(17(12-23)13-24)10-22-7-5-3-4-6-8-22/h16-17,24H,3-13H2,1-2H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: ZUSFWERUMSLLCI-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• Synonyms: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2044365
• LogD (pH = 7.4): -2.1311278
• Log P: 0.23569977
• Molar Refractivity: 101.0236 cm^3
• Polarizability: 38.34115 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: 1.24
• LOG S: -2.8
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5