1-methyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 322016
• Molecular Formular: C24H39N5OS
• Molecular Mass: 445.66436
• Monoisotopic Mass: 445.28753189
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCC1(CCCC1)N1CCCCC1)C)N1CCSCC1
• InChI: InChI=1S/C24H39N5OS/c1-27-21-8-7-19(17-20(21)22(26-27)23(30)28-13-15-31-16-14-28)25-18-24(9-3-4-10-24)29-11-5-2-6-12-29/h19,25H,2-18H2,1H3
• InChIKey: LKZYMBXMOXWZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-methyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-methyl-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4322433
• LogD (pH = 7.4): -0.07320403
• Log P: 2.7489166
• Molar Refractivity: 140.9005 cm^3
• Polarizability: 49.772373 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -5.01
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5