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

• ChemBase ID: 861330
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOCC)C(=O)NCc1sccc1
• Canonical SMILES: CCOCCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C19H28N4O2S/c1-3-25-10-5-9-20-14-7-8-17-16(12-14)18(22-23(17)2)19(24)21-13-15-6-4-11-26-15/h4,6,11,14,20H,3,5,7-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: AKFUKRQMTCHAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-ethoxypropyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(3-ethoxypropyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(3-ethoxypropyl)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): -1.1735059
• LogD (pH = 7.4): -0.23675156
• Log P: 2.0237472
• Molar Refractivity: 116.3398 cm^3
• Polarizability: 39.75384 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: 2.59
• LOG S: -5.12
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7