N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 552500
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C18H25N7O/c19-17-14-4-2-1-3-13(14)11-15(17)21-18(26)16-12-25(23-22-16)10-9-24-7-5-20-6-8-24/h1-4,12,15,17,20H,5-11,19H2,(H,21,26)/t15-,17-/m0/s1
• InChIKey: UZXPZFQETSCKST-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.814279
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.913289
• LogD (pH = 7.4): -3.10809
• Log P: 0.050024837
• Molar Refractivity: 110.9084 cm^3
• Polarizability: 38.312477 Å^3
• Polar Surface Area: 101.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.77
• LOG S: -2.44
• Polar Surface Area: 101.1 Å^2
• Rotatable Bonds: 5