N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 533417
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc2c(c1)OCO2)C)N1CCSCC1
• InChI: InChI=1S/C21H26N4O3S/c1-24-17-4-3-15(22-12-14-2-5-18-19(10-14)28-13-27-18)11-16(17)20(23-24)21(26)25-6-8-29-9-7-25/h2,5,10,15,22H,3-4,6-9,11-13H2,1H3
• InChIKey: XYKUBOKCLTZCKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1614403
• LogD (pH = 7.4): 0.16403395
• Log P: 1.9491419
• Molar Refractivity: 124.8161 cm^3
• Polarizability: 43.36559 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -4.4
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4