N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 524987
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C20H26N4O3/c1-4-5-18-16(10-21-23-18)20(26)24-11-17(19(12-24)22-13(2)25)14-6-8-15(27-3)9-7-14/h6-10,17,19H,4-5,11-12H2,1-3H3,(H,21,23)(H,22,25)/t17-,19+/m0/s1
• InChIKey: OUMWBRFSDMTNQY-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.461331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2772679
• LogD (pH = 7.4): 1.2773786
• Log P: 1.2774179
• Molar Refractivity: 103.3714 cm^3
• Polarizability: 39.078552 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.17
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6