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

• ChemBase ID: 540624
• Molecular Formular: C22H26N4OS
• Molecular Mass: 394.53304
• Monoisotopic Mass: 394.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(C)cccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1C)CC2)C)NCc1cccs1
• InChI: InChI=1S/C22H26N4OS/c1-15-6-3-4-7-16(15)13-23-17-9-10-20-19(12-17)21(25-26(20)2)22(27)24-14-18-8-5-11-28-18/h3-8,11,17,23H,9-10,12-14H2,1-2H3,(H,24,27)
• InChIKey: JWTVNQVQPPOAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{[(2-methylphenyl)methyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-5-{[(2-methylphenyl)methyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-methyl-5-[(2-methylbenzyl)amino]-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.717308
• LogD (pH = 7.4): 1.8037277
• Log P: 3.8918495
• Molar Refractivity: 125.3361 cm^3
• Polarizability: 43.028267 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -5.97
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6