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

• ChemBase ID: 689816
• Molecular Formular: C22H37N5O2
• Molecular Mass: 403.56148
• Monoisotopic Mass: 403.29472545
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H37N5O2/c1-5-10-27-20-9-8-18(24(4)11-12-25(6-2)7-3)17-19(20)21(23-27)22(28)26-13-15-29-16-14-26/h5,18H,1,6-17H2,2-4H3
• InChIKey: LCFBVIRIXZUZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-N-methyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-N-methyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[1-allyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N',N'-diethyl-N-methyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7772413
• LogD (pH = 7.4): -0.43438384
• Log P: 1.8683343
• Molar Refractivity: 130.1247 cm^3
• Polarizability: 45.015385 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.73
• LOG S: -1.3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 6