N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 412846
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H22N4O2/c1-18-7-9(6-10(18)8-19)15-14(20)13-11-4-2-3-5-12(11)16-17-13/h9-10,19H,2-8H2,1H3,(H,15,20)(H,16,17)/t9-,10+/m1/s1
• InChIKey: LMGVZQLKGMZANC-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.424327
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3482573
• LogD (pH = 7.4): -0.6161103
• Log P: -0.06557109
• Molar Refractivity: 77.2046 cm^3
• Polarizability: 28.955793 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.12
• LOG S: -2.18
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3