N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 477770
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-3-10-26-19-8-7-17(24(2)15-16-9-13-28-23-16)14-18(19)20(22-26)21(27)25-11-5-4-6-12-25/h3,9,13,17H,1,4-8,10-12,14-15H2,2H3
• InChIKey: OHDMJVAUKWOHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(3-isoxazolylmethyl)-N-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): 0.5675277
• LogD (pH = 7.4): 2.1171954
• Log P: 2.3754308
• Molar Refractivity: 121.2083 cm^3
• Polarizability: 41.016876 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.09
• LOG S: -3.46
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6