N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase ID: 603521
• Molecular Formular: C19H19ClN4
• Molecular Mass: 338.83396
• Monoisotopic Mass: 338.12982431
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN(C1CC1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C19H19ClN4/c20-16-6-4-14(5-7-16)19-15(11-22-23-19)12-24(18-8-9-18)13-17-3-1-2-10-21-17/h1-7,10-11,18H,8-9,12-13H2,(H,22,23)
• InChIKey: AWSTWJAFLUIYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanamine
• Synonyms: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1762302
• LogD (pH = 7.4): 3.684178
• Log P: 3.909784
• Molar Refractivity: 97.0018 cm^3
• Polarizability: 38.663643 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -2.18
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6