N,N,1-tris(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 500522
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC=C)CC=C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC=C)CC=C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H30N4OS/c1-4-9-23(10-5-2)17-7-8-19-18(16-17)20(22-25(19)11-6-3)21(26)24-12-14-27-15-13-24/h4-6,17H,1-3,7-16H2
• InChIKey: JCGIIRAIQITJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,1-tris(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N,N,1-tris(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N,N,1-triallyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54086334
• LogD (pH = 7.4): 2.3149989
• Log P: 3.1782327
• Molar Refractivity: 127.2194 cm^3
• Polarizability: 43.5347 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -3.66
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8