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

• ChemBase ID: 452072
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(COC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(C)COC1)CC2)C)NCc1cccs1
• InChI: InChI=1S/C19H26N4O2S/c1-19(11-25-12-19)10-21-13-5-6-16-15(8-13)17(22-23(16)2)18(24)20-9-14-4-3-7-26-14/h3-4,7,13,21H,5-6,8-12H2,1-2H3,(H,20,24)
• InChIKey: IKGQOSNUMUXEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3135686
• LogD (pH = 7.4): -0.3221156
• Log P: 1.8764203
• Molar Refractivity: 113.8639 cm^3
• Polarizability: 39.033745 Å^3
• Polar Surface Area: 68.18 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: 1.28
• LOG S: -4.64
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6