N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 428517
• Molecular Formular: C25H29N5OS2
• Molecular Mass: 479.66066
• Monoisotopic Mass: 479.18135257
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1scc(n1)c1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H29N5OS2/c1-2-10-30-22-9-8-19(15-20(22)24(28-30)25(31)29-11-13-32-14-12-29)26-16-23-27-21(17-33-23)18-6-4-3-5-7-18/h2-7,17,19,26H,1,8-16H2
• InChIKey: NGAXERQEMPCMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4298083
• LogD (pH = 7.4): 3.1599293
• Log P: 3.8221931
• Molar Refractivity: 147.5115 cm^3
• Polarizability: 53.124977 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -6.76
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7