N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 785556
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C18H22N4O2/c1-10-5-11(2)16-15(6-10)12(3)17(20-16)18(23)19-8-13-7-14(9-24-4)22-21-13/h5-7,20H,8-9H2,1-4H3,(H,19,23)(H,21,22)
• InChIKey: WUJBNFPVXVZKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.776774
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5124578
• LogD (pH = 7.4): 2.512478
• Log P: 2.5124962
• Molar Refractivity: 95.3431 cm^3
• Polarizability: 36.271862 Å^3
• Polar Surface Area: 82.8 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: 3.11
• LOG S: -4.24
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 5