N-[(1R,3R)-3-aminocyclopentyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 715349
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C16H20N4O2/c1-22-15-5-3-2-4-12(15)13-9-14(20-19-13)16(21)18-11-7-6-10(17)8-11/h2-5,9-11H,6-8,17H2,1H3,(H,18,21)(H,19,20)/t10-,11-/m1/s1
• InChIKey: SUBFMVXQSSNORO-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-5-(2-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.12037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0807297
• LogD (pH = 7.4): -1.4846909
• Log P: -0.11817577
• Molar Refractivity: 84.522 cm^3
• Polarizability: 33.451313 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.2
• LOG S: -2.53
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4