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

• ChemBase ID: 504016
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H30N4O3/c1-3-9-27-21-8-7-18(24-16-17-5-4-6-19(14-17)29-2)15-20(21)22(25-27)23(28)26-10-12-30-13-11-26/h3-6,14,18,24H,1,7-13,15-16H2,2H3
• InChIKey: KMOFCFJBMHFUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8149179
• LogD (pH = 7.4): 0.4391566
• Log P: 2.3198278
• Molar Refractivity: 128.3895 cm^3
• Polarizability: 44.5515 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -3.91
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6