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

• ChemBase ID: 320439
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC=C)CC=C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCOCC1)CC=C
• InChI: InChI=1S/C20H30N4O2/c1-4-9-22(10-5-2)16-7-8-18-17(15-16)19(21-24(18)6-3)20(25)23-11-13-26-14-12-23/h4-5,16H,1-2,6-15H2,3H3
• InChIKey: XNJLQCKTDUSXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41652548
• LogD (pH = 7.4): 1.3576071
• Log P: 2.2241316
• Molar Refractivity: 116.5197 cm^3
• Polarizability: 39.485043 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: 1.42
• LOG S: -1.71
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6