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

• ChemBase ID: 567464
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H33N5O3/c1-15(2)13-27-20-6-5-17(25(4)14-18-11-16(3)24-30-18)12-19(20)21(23-27)22(28)26-7-9-29-10-8-26/h11,15,17H,5-10,12-14H2,1-4H3
• InChIKey: VETCHLBDLAVQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: 1.01
• LOG S: -2.83

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7132917
• LogD (pH = 7.4): 1.054548
• Log P: 1.789517
• Molar Refractivity: 127.7135 cm^3
• Polarizability: 43.65664 Å^3
• Polar Surface Area: 76.63 Å^2