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

• ChemBase ID: 488138
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOC(C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC(OCCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C20H30N4O2S/c1-14(2)26-10-5-9-21-15-7-8-18-17(12-15)19(23-24(18)3)20(25)22-13-16-6-4-11-27-16/h4,6,11,14-15,21H,5,7-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: SUMGPLDFLHDMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7569298
• LogD (pH = 7.4): 0.17983267
• Log P: 2.4403222
• Molar Refractivity: 120.7586 cm^3
• Polarizability: 41.59042 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -5.5
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 8