1-[(4-chlorophenyl)methyl]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 639228
• Molecular Formular: C18H19ClN6O
• Molecular Mass: 370.83606
• Monoisotopic Mass: 370.13088694
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H19ClN6O/c1-24(10-15-8-16(21-20-15)13-4-5-13)18(26)17-11-25(23-22-17)9-12-2-6-14(19)7-3-12/h2-3,6-8,11,13H,4-5,9-10H2,1H3,(H,20,21)
• InChIKey: BMQRSWSHWITHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.765929
• LogD (pH = 7.4): 2.7660487
• Log P: 2.76605
• Molar Refractivity: 111.3565 cm^3
• Polarizability: 37.16918 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.87
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6