5-[(3-hydroxypropyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 662893
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCCCO)C(=O)NC
• Canonical SMILES: OCCCNC1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC
• InChI: InChI=1S/C20H28N4O2/c1-21-20(26)19-17-14-16(22-11-5-13-25)8-9-18(17)24(23-19)12-10-15-6-3-2-4-7-15/h2-4,6-7,16,22,25H,5,8-14H2,1H3,(H,21,26)
• InChIKey: ZTGNOKTXJJFYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-hydroxypropyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(3-hydroxypropyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(3-hydroxypropyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178678
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7570032
• LogD (pH = 7.4): -0.5847458
• Log P: 1.3995925
• Molar Refractivity: 114.7051 cm^3
• Polarizability: 39.09108 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.48
• LOG S: -3.93
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8