N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 681620
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1n[nH]c2c1CCCC2)(C)C
• InChI: InChI=1S/C13H18N6OS/c1-13(2,11-18-19-12(14)21-11)15-10(20)9-7-5-3-4-6-8(7)16-17-9/h3-6H2,1-2H3,(H2,14,19)(H,15,20)(H,16,17)
• InChIKey: YKVIUZQWBYRAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.965287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.383478
• LogD (pH = 7.4): 1.3834829
• Log P: 1.3834842
• Molar Refractivity: 83.5139 cm^3
• Polarizability: 29.731937 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.57
• LOG S: -1.91
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 3