5-[(1-benzothiophen-2-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 738886
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1sc2c(c1)cccc2)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cc2c(s1)cccc2)C)C(=O)N(C)C
• InChI: InChI=1S/C23H28N4OS/c1-5-12-27-20-11-10-17(14-19(20)22(24-27)23(28)25(2)3)26(4)15-18-13-16-8-6-7-9-21(16)29-18/h5-9,13,17H,1,10-12,14-15H2,2-4H3
• InChIKey: QAOHUBRIBJJWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-benzothiophen-2-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(1-benzothiophen-2-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-allyl-5-[(1-benzothien-2-ylmethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7307287
• LogD (pH = 7.4): 2.092375
• Log P: 4.0875115
• Molar Refractivity: 131.2707 cm^3
• Polarizability: 46.398308 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -5.03
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6