N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 731993
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C23H33N5O2/c1-2-27-13-5-6-18(27)16-24-21(29)10-9-17-11-14-28(15-12-17)23(30)22-19-7-3-4-8-20(19)25-26-22/h3-4,7-8,17-18H,2,5-6,9-16H2,1H3,(H,24,29)(H,25,26)
• InChIKey: REVLEAQCELZTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(1H-indazol-3-ylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1693419
• LogD (pH = 7.4): 0.48999324
• Log P: 1.70894
• Molar Refractivity: 118.8287 cm^3
• Polarizability: 46.38643 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -4.24
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6