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

• ChemBase ID: 729319
• Molecular Formular: C22H33N5O2S
• Molecular Mass: 431.59472
• Monoisotopic Mass: 431.23549632
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC(N1CCOCC1)(C)C)CC2)C)NCc1cccs1
• InChI: InChI=1S/C22H33N5O2S/c1-22(2,27-8-10-29-11-9-27)15-24-16-6-7-19-18(13-16)20(25-26(19)3)21(28)23-14-17-5-4-12-30-17/h4-5,12,16,24H,6-11,13-15H2,1-3H3,(H,23,28)
• InChIKey: FMWXBFAZJRKVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1530582
• LogD (pH = 7.4): -0.08553574
• Log P: 2.1512508
• Molar Refractivity: 131.8329 cm^3
• Polarizability: 46.07166 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: 2.82
• LOG S: -3.94
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7