1-ethyl-5-({[(propan-2-yl)carbamoyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 490341
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(=O)NC(C)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C15H24N4O3/c1-4-19-12-6-5-10(16-8-13(20)17-9(2)3)7-11(12)14(18-19)15(21)22/h9-10,16H,4-8H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: BQOIAHKEIRUQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-({[(propan-2-yl)carbamoyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-{[(isopropylcarbamoyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-{[2-(isopropylamino)-2-oxoethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.046914
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8478459
• LogD (pH = 7.4): -1.8696961
• Log P: -1.8476359
• Molar Refractivity: 94.1804 cm^3
• Polarizability: 31.555925 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.04
• LOG S: -2.73
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6