1-ethyl-N-[(3-methylphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 642903
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(ccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H30N4OS/c1-3-26-20-8-7-18(23-15-17-6-4-5-16(2)13-17)14-19(20)21(24-26)22(27)25-9-11-28-12-10-25/h4-6,13,18,23H,3,7-12,14-15H2,1-2H3
• InChIKey: NARWZDRLCQIXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3-methylphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(3-methylphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(3-methylbenzyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.027206961
• LogD (pH = 7.4): 1.1427749
• Log P: 3.196138
• Molar Refractivity: 128.839 cm^3
• Polarizability: 44.4843 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -5.67
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4