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

• ChemBase ID: 693550
• Molecular Formular: C24H28N4OS
• Molecular Mass: 420.57032
• Monoisotopic Mass: 420.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1sccc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1cccs1
• InChI: InChI=1S/C24H28N4OS/c1-26(16-20-8-5-13-30-20)19-9-10-22-21(14-19)23(25-27(22)2)24(29)28-12-11-17-6-3-4-7-18(17)15-28/h3-8,13,19H,9-12,14-16H2,1-2H3
• InChIKey: YPDRPFIKLLCQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7982165
• LogD (pH = 7.4): 2.365931
• Log P: 4.0250406
• Molar Refractivity: 133.7959 cm^3
• Polarizability: 46.056576 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: -5.2
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4