N-methyl-1-propyl-N-(1,3-thiazol-4-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 603794
• Molecular Formular: C20H29N5OS2
• Molecular Mass: 419.60716
• Monoisotopic Mass: 419.18135257
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(Cc1ncsc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1cscn1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H29N5OS2/c1-3-6-25-18-5-4-16(23(2)12-15-13-28-14-21-15)11-17(18)19(22-25)20(26)24-7-9-27-10-8-24/h13-14,16H,3-12H2,1-2H3
• InChIKey: AZHAPUSGTYPIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6170623
• LogD (pH = 7.4): 2.1122513
• Log P: 2.3285513
• Molar Refractivity: 128.3027 cm^3
• Polarizability: 44.200447 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -4.16
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4