(3R,4S)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase ID: 521499
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C20H22N4O3/c1-12-3-8-19(27-12)15-10-24(11-16(15)21)20(25)18-9-17(22-23-18)13-4-6-14(26-2)7-5-13/h3-9,15-16H,10-11,21H2,1-2H3,(H,22,23)/t15-,16-/m0/s1
• InChIKey: DXOVRZPXLCONMW-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-(5-methyl-2-furyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.51061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3243479
• LogD (pH = 7.4): 0.14352158
• Log P: 1.1774243
• Molar Refractivity: 102.0837 cm^3
• Polarizability: 39.824104 Å^3
• Polar Surface Area: 97.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.47
• Polar Surface Area: 97.38 Å^2
• Rotatable Bonds: 4