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

• ChemBase ID: 658956
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1CCCCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c1-2-10-26-20-9-8-18(23-16-17-6-4-3-5-7-17)15-19(20)21(24-26)22(27)25-11-13-28-14-12-25/h2,17-18,23H,1,3-16H2
• InChIKey: AEGKJNCAEKDEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(cyclohexylmethyl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(cyclohexylmethyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -4.39
• Polar Surface Area: 59.39 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35583124
• LogD (pH = 7.4): 0.28068498
• Log P: 2.867309
• Molar Refractivity: 123.0587 cm^3
• Polarizability: 42.76091 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6