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

• ChemBase ID: 362055
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCOC)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCOC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-3-11-24-18-9-8-16(21-10-14-26-2)15-17(18)19(22-24)20(25)23-12-6-4-5-7-13-23/h3,16,21H,1,4-15H2,2H3
• InChIKey: ZKXJYKREQYZVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8578634
• LogD (pH = 7.4): 0.5442681
• Log P: 2.2194858
• Molar Refractivity: 116.0257 cm^3
• Polarizability: 39.806873 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -3.71
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6