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

• ChemBase ID: 387899
• Molecular Formular: C19H26N4OS2
• Molecular Mass: 390.56594
• Monoisotopic Mass: 390.15480347
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)Cc1cscc1
• InChI: InChI=1S/C19H26N4OS2/c1-21(12-14-5-8-26-13-14)15-3-4-17-16(11-15)18(20-22(17)2)19(24)23-6-9-25-10-7-23/h5,8,13,15H,3-4,6-7,9-12H2,1-2H3
• InChIKey: HNRHLLMIPVAULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N,1-dimethyl-N-(3-thienylmethyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.15
• LOG S: -4.04
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 121.4497 cm^3
• Polarizability: 41.383442 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.61972535
• LogD (pH = 7.4): 1.042966
• Log P: 2.4893982