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

• ChemBase ID: 708297
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-3-11-27-20-9-8-18(25(2)16-17-10-14-29-24-17)15-19(20)21(23-27)22(28)26-12-6-4-5-7-13-26/h3,10,14,18H,1,4-9,11-13,15-16H2,2H3
• InChIKey: UCWRTNRQXYWHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-3-(1-azepanylcarbonyl)-N-(3-isoxazolylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0120964
• LogD (pH = 7.4): 2.561764
• Log P: 2.8199995
• Molar Refractivity: 125.8093 cm^3
• Polarizability: 42.85487 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: 1.64
• LOG S: -3.48
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6