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

• ChemBase ID: 355603
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-4-10-27-20-9-8-17(25(3)15-18-13-16(2)24-29-18)14-19(20)21(23-27)22(28)26-11-6-5-7-12-26/h4,13,17H,1,5-12,14-15H2,2-3H3
• InChIKey: MUJYYWNZAVTRGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-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-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-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): -0.15494119
• LogD (pH = 7.4): 1.6126634
• Log P: 2.3453302
• Molar Refractivity: 126.1995 cm^3
• Polarizability: 42.77617 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: 1.35
• LOG S: -4.15
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6