1-propyl-5-(pyrrolidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 860570
• Molecular Formular: C19H30N4OS
• Molecular Mass: 362.5327
• Monoisotopic Mass: 362.2140326
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H30N4OS/c1-2-7-23-17-6-5-15(21-8-3-4-9-21)14-16(17)18(20-23)19(24)22-10-12-25-13-11-22/h15H,2-14H2,1H3
• InChIKey: CRRNWELUBVUGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-5-(pyrrolidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 1-propyl-5-(pyrrolidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• Synonyms: 1-propyl-5-(1-pyrrolidinyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8114751
• LogD (pH = 7.4): 0.8672594
• Log P: 2.2696111
• Molar Refractivity: 116.5449 cm^3
• Polarizability: 39.768456 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -4.05
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2