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

• ChemBase ID: 574923
• Molecular Formular: C24H29N5OS
• Molecular Mass: 435.58496
• Monoisotopic Mass: 435.20928157
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1scc(n1)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H29N5OS/c1-2-29-21-11-10-18(14-19(21)23(27-29)24(30)28-12-6-7-13-28)25-15-22-26-20(16-31-22)17-8-4-3-5-9-17/h3-5,8-9,16,18,25H,2,6-7,10-15H2,1H3
• InChIKey: USWAWYGFURZFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0982101
• LogD (pH = 7.4): 2.828487
• Log P: 3.49239
• Molar Refractivity: 135.2783 cm^3
• Polarizability: 48.381397 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -6.28
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5