N-[2-(morpholin-4-yl)ethyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 523549
• Molecular Formular: C21H35N5O2S
• Molecular Mass: 421.5999
• Monoisotopic Mass: 421.25114639
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCN1CCOCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H35N5O2S/c1-2-6-26-19-4-3-17(22-5-7-24-8-12-28-13-9-24)16-18(19)20(23-26)21(27)25-10-14-29-15-11-25/h17,22H,2-16H2,1H3
• InChIKey: ABHQJERMMYSOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[2-(4-morpholinyl)ethyl]-1-propyl-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): -1.8972024
• LogD (pH = 7.4): -0.6485373
• Log P: 1.2809098
• Molar Refractivity: 130.8028 cm^3
• Polarizability: 45.67914 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.09
• LOG S: -2.92
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5