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

• ChemBase ID: 693079
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H30N4OS/c1-2-9-24-18-8-7-16(21-15-5-3-4-6-15)14-17(18)19(22-24)20(25)23-10-12-26-13-11-23/h2,15-16,21H,1,3-14H2
• InChIKey: STRYEQZVCBNZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-cyclopentyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-cyclopentyl-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): -0.53194547
• LogD (pH = 7.4): 0.16553365
• Log P: 2.687387
• Molar Refractivity: 120.0125 cm^3
• Polarizability: 41.445797 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: 1.79
• LOG S: -4.7
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5