3-chloro-2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase ID: 492662
• Molecular Formular: C19H18ClN3O2
• Molecular Mass: 355.81812
• Monoisotopic Mass: 355.10875451
• SMILES: n1n(ccc1c1cc(c2ncccc2Cl)ccc1)CC1OCCOC1
• Canonical SMILES: Clc1cccnc1c1cccc(c1)c1ccn(n1)CC1COCCO1
• InChI: InChI=1S/C19H18ClN3O2/c20-17-5-2-7-21-19(17)15-4-1-3-14(11-15)18-6-8-23(22-18)12-16-13-24-9-10-25-16/h1-8,11,16H,9-10,12-13H2
• InChIKey: OLCSBCXXMRHESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC Traditional name: 3-chloro-2-{3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• Synonyms: 3-chloro-2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6466634
• LogD (pH = 7.4): 3.6479049
• Log P: 3.6479206
• Molar Refractivity: 106.9259 cm^3
• Polarizability: 39.81155 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -4.29
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4