N,1-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 650468
• Molecular Formular: C24H28N4OS
• Molecular Mass: 420.57032
• Monoisotopic Mass: 420.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cscc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1ccsc1
• InChI: InChI=1S/C24H28N4OS/c1-26(14-17-10-12-30-16-17)20-7-8-22-21(13-20)23(25-27(22)2)24(29)28-11-9-18-5-3-4-6-19(18)15-28/h3-6,10,12,16,20H,7-9,11,13-15H2,1-2H3
• InChIKey: JCRLLXPHPOCESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,1-dimethyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N,1-dimethyl-N-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7835186
• LogD (pH = 7.4): 2.446235
• Log P: 3.8926013
• Molar Refractivity: 134.0118 cm^3
• Polarizability: 46.053932 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.72
• LOG S: -5.04
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4