5-amino-4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 751410
• Molecular Formular: C13H17ClN6O
• Molecular Mass: 308.76668
• Monoisotopic Mass: 308.11523687
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1Cl)N)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C13H17ClN6O/c1-20(13(21)11-10(14)12(15)19-18-11)6-9-7-4-2-3-5-8(7)16-17-9/h2-6H2,1H3,(H,16,17)(H3,15,18,19)
• InChIKey: PJLBVIHHWJZJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.287431
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.152031
• LogD (pH = 7.4): 1.151609
• Log P: 1.1521592
• Molar Refractivity: 82.2952 cm^3
• Polarizability: 29.698488 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.43
• LOG S: -2.67
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3