4-chloro-N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 603850
• Molecular Formular: C17H27ClN4O
• Molecular Mass: 338.87548
• Monoisotopic Mass: 338.18733918
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N[C@@H]1[C@H](CN(C1)CC1CCC1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1nn(cc1Cl)C)CC1CCC1
• InChI: InChI=1S/C17H27ClN4O/c1-3-5-13-9-22(8-12-6-4-7-12)11-15(13)19-17(23)16-14(18)10-21(2)20-16/h10,12-13,15H,3-9,11H2,1-2H3,(H,19,23)/t13-,15-/m0/s1
• InChIKey: BQXBGWUDDYEABO-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-chloro-N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• Synonyms: 4-chloro-N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-propyl-3-pyrrolidinyl]-1-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.496683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2653556
• LogD (pH = 7.4): 1.2208833
• Log P: 3.0257704
• Molar Refractivity: 104.1164 cm^3
• Polarizability: 35.836227 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.48
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6