3-(2-amino-1,3-thiazol-4-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase ID: 725118
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CCc1nc(sc1)N
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CCc1csc(n1)N
• InChI: InChI=1S/C18H20N6OS/c19-18-22-12(11-26-18)7-8-17(25)23-14-4-3-5-15-13(14)10-21-24(15)16-6-1-2-9-20-16/h1-2,6,9-11,14H,3-5,7-8H2,(H2,19,22)(H,23,25)
• InChIKey: LBSIADHDDMYOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.873812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7390565
• LogD (pH = 7.4): 1.7994617
• Log P: 1.8002923
• Molar Refractivity: 100.988 cm^3
• Polarizability: 37.66055 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.82
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5