N,1-dimethyl-3-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 437851
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C)C)C
• InChI: InChI=1S/C18H27N5O/c1-12(2)9-13-10-17(23(4)21-13)18(24)22(3)11-16-14-7-5-6-8-15(14)19-20-16/h10,12H,5-9,11H2,1-4H3,(H,19,20)
• InChIKey: IPKYTXDVYZQPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-3-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,2-dimethyl-5-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5088737
• LogD (pH = 7.4): 2.5090675
• Log P: 2.5090702
• Molar Refractivity: 107.3702 cm^3
• Polarizability: 35.593967 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.62
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5