N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-5-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 736234
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(nn(c(c1)C)CC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C12H20N4O/c1-3-16-8(2)6-11(15-16)12(17)14-10-5-4-9(13)7-10/h6,9-10H,3-5,7,13H2,1-2H3,(H,14,17)/t9-,10-/m1/s1
• InChIKey: TYRCEVKWYHFKSO-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.812832
• LogD (pH = 7.4): -2.2636867
• Log P: 0.20594938
• Molar Refractivity: 78.1594 cm^3
• Polarizability: 25.359068 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.6
• LOG S: -1.72
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3