3-(3-methoxyphenyl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 863377
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(C(=O)NC(c2ncnn2C)CC(C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)8-16(18-20-11-22-25(18)3)23-19(26)15-10-21-24-17(15)13-6-5-7-14(9-13)27-4/h5-7,9-12,16H,8H2,1-4H3,(H,21,24)(H,23,26)
• InChIKey: XHIHCLZPRUMWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6995535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.588913
• LogD (pH = 7.4): 2.586847
• Log P: 2.589005
• Molar Refractivity: 115.1325 cm^3
• Polarizability: 39.929802 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -3.44
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7