1-benzyl-5-{[(5-chlorothiophen-2-yl)methyl]amino}-N-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 529871
• Molecular Formular: C22H25ClN4OS
• Molecular Mass: 428.9781
• Monoisotopic Mass: 428.14376012
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1sc(cc1)Cl)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(NCc1ccc(s1)Cl)CC2)Cc1ccccc1
• InChI: InChI=1S/C22H25ClN4OS/c1-2-24-22(28)21-18-12-16(25-13-17-9-11-20(23)29-17)8-10-19(18)27(26-21)14-15-6-4-3-5-7-15/h3-7,9,11,16,25H,2,8,10,12-14H2,1H3,(H,24,28)
• InChIKey: BRHJQHPCDUYAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-{[(5-chlorothiophen-2-yl)methyl]amino}-N-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-{[(5-chlorothiophen-2-yl)methyl]amino}-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-benzyl-5-{[(5-chloro-2-thienyl)methyl]amino}-N-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5682434
• LogD (pH = 7.4): 3.1572797
• Log P: 4.5052767
• Molar Refractivity: 129.0082 cm^3
• Polarizability: 45.04114 Å^3
• Polar Surface Area: 58.95 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: 4.54
• LOG S: -6.48
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6