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

• ChemBase ID: 511462
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1[nH]c2c(c1CCC(=O)NCCN1CC(CC1)c1ccccc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-22(11-10-21-19-8-4-5-9-20(19)24-25-21)23-13-15-26-14-12-18(16-26)17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,23,27)(H,24,25)
• InChIKey: CPODTARBNWGDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.331666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12749451
• LogD (pH = 7.4): 1.6142085
• Log P: 2.7899628
• Molar Refractivity: 109.5895 cm^3
• Polarizability: 41.71458 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -4.28
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7