5-{[(2-chlorophenyl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 362076
• Molecular Formular: C22H24ClN5O
• Molecular Mass: 409.91186
• Monoisotopic Mass: 409.16693809
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(Cl)cccc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1Cl)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C22H24ClN5O/c1-28-20-7-6-17(25-14-16-4-2-3-5-19(16)23)12-18(20)21(27-28)22(29)26-13-15-8-10-24-11-9-15/h2-5,8-11,17,25H,6-7,12-14H2,1H3,(H,26,29)
• InChIKey: QTDRFBNWNBTOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-chlorophenyl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2-chlorophenyl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(2-chlorobenzyl)amino]-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18453217
• LogD (pH = 7.4): 1.5212778
• Log P: 2.851919
• Molar Refractivity: 126.0529 cm^3
• Polarizability: 43.583473 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.76
• LOG S: -5.42
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6