N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 689840
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c25-20(19-17-8-4-5-9-18(17)22-23-19)21-11-13-24-12-10-16(14-24)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,21,25)(H,22,23)
• InChIKey: AJTAPRYLAQKSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21073286
• LogD (pH = 7.4): 1.9845711
• Log P: 2.8771632
• Molar Refractivity: 100.9889 cm^3
• Polarizability: 37.82199 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -3.18
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5