3-(pyridin-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 460324
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H21N5O/c26-20(18-14-17(23-24-18)16-8-3-4-10-21-16)22-11-13-25-12-5-7-15-6-1-2-9-19(15)25/h1-4,6,8-10,14H,5,7,11-13H2,(H,22,26)(H,23,24)
• InChIKey: YYUFXNRSWOBZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.47
• LOG S: -2.99
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 102.2615 cm^3
• Polarizability: 39.18002 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.8578415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.820233
• LogD (pH = 7.4): 2.852095
• Log P: 2.8672228