N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 318333
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C18H18N4OS/c1-10-6-7-16(24-10)13-9-15(22-21-13)18(23)20-14-8-11-4-2-3-5-12(11)17(14)19/h2-7,9,14,17H,8,19H2,1H3,(H,20,23)(H,21,22)/t14-,17-/m0/s1
• InChIKey: IZRHEDFGHUPBBM-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.176749
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.607838E-4
• LogD (pH = 7.4): 1.476483
• Log P: 2.3416135
• Molar Refractivity: 95.5208 cm^3
• Polarizability: 37.263275 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.68
• LOG S: -3.1
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3