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

• ChemBase ID: 831145
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC=C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H30N4O/c1-3-11-20-15-9-10-17-16(14-15)18(21-23(17)4-2)19(24)22-12-7-5-6-8-13-22/h3,15,20H,1,4-14H2,2H3
• InChIKey: HGXHXTXWKDAPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44677755
• LogD (pH = 7.4): 0.96971977
• Log P: 2.623269
• Molar Refractivity: 109.7308 cm^3
• Polarizability: 37.18992 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.94
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4