3-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 528553
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C20H24N4O/c1-4-16-12(3)15-8-11(2)7-14(19(15)22-16)10-21-20(25)18-9-17(23-24-18)13-5-6-13/h7-9,13,22H,4-6,10H2,1-3H3,(H,21,25)(H,23,24)
• InChIKey: PTNUXIMKAWAPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71183
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.754957
• LogD (pH = 7.4): 3.753013
• Log P: 3.7550752
• Molar Refractivity: 101.0439 cm^3
• Polarizability: 38.463516 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.4
• LOG S: -4.56
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 5