5-{[2-(morpholin-4-yl)ethyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 765901
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCN1CCOCC1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-6-21-15-4-3-13(12-14(15)16(19-21)17(22)23)18-5-7-20-8-10-24-11-9-20/h2,13,18H,1,3-12H2,(H,22,23)
• InChIKey: UKBKUZMZOUSHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(morpholin-4-yl)ethyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[2-(morpholin-4-yl)ethyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-[(2-morpholin-4-ylethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.010781
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3749787
• LogD (pH = 7.4): -1.3426
• Log P: -1.3421698
• Molar Refractivity: 103.7172 cm^3
• Polarizability: 35.326366 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.21
• LOG S: -1.82
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7