5-{[(3-fluorophenyl)methyl]amino}-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 788031
• Molecular Formular: C22H30FN5O2
• Molecular Mass: 415.5043032
• Monoisotopic Mass: 415.23835345
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(F)ccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C22H30FN5O2/c1-27-20-6-5-18(25-15-16-3-2-4-17(23)13-16)14-19(20)21(26-27)22(29)24-7-8-28-9-11-30-12-10-28/h2-4,13,18,25H,5-12,14-15H2,1H3,(H,24,29)
• InChIKey: LFGVQLNHYSVYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3-fluorophenyl)methyl]amino}-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(3-fluorophenyl)methyl]amino}-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(3-fluorobenzyl)amino]-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9286944
• LogD (pH = 7.4): -0.10981169
• Log P: 1.6839197
• Molar Refractivity: 126.1024 cm^3
• Polarizability: 43.40192 Å^3
• Polar Surface Area: 71.42 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: 2.13
• LOG S: -3.61
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7