N-(1,4-dioxan-2-ylmethyl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 334104
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCC1COCCO1
• InChI: InChI=1S/C18H20N4O3/c23-18(19-10-15-12-24-7-8-25-15)16-9-14(20-21-16)11-22-6-5-13-3-1-2-4-17(13)22/h1-6,9,15H,7-8,10-12H2,(H,19,23)(H,20,21)
• InChIKey: NGVVAEOZUVGXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.687654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4985216
• LogD (pH = 7.4): 1.4775113
• Log P: 1.4987999
• Molar Refractivity: 93.61 cm^3
• Polarizability: 36.39892 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -4.48
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 5