5-amino-4-chloro-N-[3-(1H-indazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 774662
• Molecular Formular: C14H15ClN6O
• Molecular Mass: 318.7615
• Monoisotopic Mass: 318.09958681
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C14H15ClN6O/c15-11-12(19-20-13(11)16)14(22)17-6-3-7-21-10-5-2-1-4-9(10)8-18-21/h1-2,4-5,8H,3,6-7H2,(H,17,22)(H3,16,19,20)
• InChIKey: GPORLQGSXSJCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-[3-(1H-indazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-[3-(indazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-[3-(1H-indazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423365
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.91035056
• LogD (pH = 7.4): 0.9064291
• Log P: 0.91042477
• Molar Refractivity: 96.2925 cm^3
• Polarizability: 32.475773 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.17
• LOG S: -2.52
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5