1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase ID: 857172
• Molecular Formular: C26H33N5O5
• Molecular Mass: 495.57072
• Monoisotopic Mass: 495.24816918
• SMILES: N1(C(=O)CN(Cc2c(cc(c(c2)OC)OC)OC)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C)OC
• InChI: InChI=1S/C26H33N5O5/c1-29-12-20(11-28-29)13-31-16-22(36-18-19-6-5-7-27-10-19)15-30(17-26(31)32)14-21-8-24(34-3)25(35-4)9-23(21)33-2/h5-12,22H,13-18H2,1-4H3
• InChIKey: KOVAJOAJMODGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-2-one
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-(2,4,5-trimethoxybenzyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.4982832
• LogD (pH = 7.4): 1.0478486
• Log P: 1.0604221
• Molar Refractivity: 146.4069 cm^3
• Polarizability: 52.186634 Å^3
• Polar Surface Area: 91.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 2.16
• LOG S: -1.25
• Polar Surface Area: 91.18 Å^2
• Rotatable Bonds: 7