1-ethyl-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 664984
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-4-26-19-9-8-16(24(3)14-17-12-15(2)23-28-17)13-18(19)20(22-26)21(27)25-10-6-5-7-11-25/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: VSSRFKZKVZCVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.53230333
• LogD (pH = 7.4): 1.2355715
• Log P: 1.9708884
• Molar Refractivity: 121.7854 cm^3
• Polarizability: 41.10496 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.11
• LOG S: -3.94
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4