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

• ChemBase ID: 421365
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1cc(OC)ccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccc(c1)OC)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H36N4O2/c1-4-14-30-24-13-12-21(28(2)19-20-10-9-11-22(17-20)32-3)18-23(24)25(27-30)26(31)29-15-7-5-6-8-16-29/h4,9-11,17,21H,1,5-8,12-16,18-19H2,2-3H3
• InChIKey: CKTVEJMZYKFZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0257237
• LogD (pH = 7.4): 2.6285007
• Log P: 4.216311
• Molar Refractivity: 141.3527 cm^3
• Polarizability: 49.381298 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -4.45
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6