N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 855259
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCC1(O)CNCC1
• InChI: InChI=1S/C14H22N4O2/c1-18-11-5-3-2-4-10(11)12(17-18)13(19)16-9-14(20)6-7-15-8-14/h15,20H,2-9H2,1H3,(H,16,19)
• InChIKey: NIAPJWAFQKZDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -3.3382487
• LogD (pH = 7.4): -2.9312918
• Log P: -0.10491442
• Molar Refractivity: 87.5511 cm^3
• Polarizability: 28.880934 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.818391
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 3
• Log P: -0.71
• LOG S: -1.93
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4