3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 677739
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCn2ncc(c2)Cl)C)ccc1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H18ClN5O/c1-21(17(24)6-9-22-13-15(18)11-20-22)12-14-4-2-5-16(10-14)23-8-3-7-19-23/h2-5,7-8,10-11,13H,6,9,12H2,1H3
• InChIKey: LTMYRKFENCEYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.170776
• LogD (pH = 7.4): 2.170847
• Log P: 2.1708477
• Molar Refractivity: 105.1401 cm^3
• Polarizability: 36.12053 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -3.53
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6