N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 319163
• Molecular Formular: C30H34N4O5
• Molecular Mass: 530.61476
• Monoisotopic Mass: 530.25292021
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)c1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1cc(nn1C)C)CC1CCCO1)OC
• InChI: InChI=1S/C30H34N4O5/c1-19-15-24(33(2)32-19)30(35)34(18-21-9-8-14-39-21)17-20-16-23-26(37-4)12-13-27(38-5)29(23)31-28(20)22-10-6-7-11-25(22)36-3/h6-7,10-13,15-16,21H,8-9,14,17-18H2,1-5H3
• InChIKey: ATIDYWDKBHUAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• Synonyms: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-1,3-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.611069
• LogD (pH = 7.4): 3.611246
• Log P: 3.6112483
• Molar Refractivity: 159.2446 cm^3
• Polarizability: 59.22737 Å^3
• Polar Surface Area: 87.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.08
• LOG S: -4.35
• Polar Surface Area: 87.94 Å^2
• Rotatable Bonds: 6