4-chloro-3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase ID: 817190
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(C(=O)NCCC)ccc1Cl)CC
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)NC(c1ccnn1C)CC)Cl
• InChI: InChI=1S/C18H24ClN5O2/c1-4-9-20-17(25)12-6-7-13(19)15(11-12)23-18(26)22-14(5-2)16-8-10-21-24(16)3/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,20,25)(H2,22,23,26)
• InChIKey: BTURRSVFTPGWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC Traditional name: 4-chloro-3-({[1-(2-methylpyrazol-3-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• Synonyms: 4-chloro-3-[({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}carbonyl)amino]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9887705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6701071
• LogD (pH = 7.4): 2.670198
• Log P: 2.67021
• Molar Refractivity: 114.8832 cm^3
• Polarizability: 38.47287 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.44
• LOG S: -4.04
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7