N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 712090
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CCn1nccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-15-3-5-16(6-4-15)18-13-24(14-19(18)23-21(27)17-7-8-17)20(26)9-12-25-11-2-10-22-25/h2-6,10-11,17-19H,7-9,12-14H2,1H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: YZZGMRPPTMJNSQ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(pyrazol-1-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6327863
• LogD (pH = 7.4): 1.6329195
• Log P: 1.6329212
• Molar Refractivity: 114.273 cm^3
• Polarizability: 39.713192 Å^3
• Polar Surface Area: 67.23 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: 1.9
• LOG S: -3.49
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6