3-(1-benzyl-1H-pyrazol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-methylurea

• ChemBase ID: 693912
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(NC(=O)N(CCCc2c([nH]nc2C)C)C)n(ncc1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)Nc1ccnn1Cc1ccccc1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N6O/c1-15-18(16(2)24-23-15)10-7-13-25(3)20(27)22-19-11-12-21-26(19)14-17-8-5-4-6-9-17/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: YYQWAZQBHATZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-pyrazol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-methylurea
• IUPAC Traditional name: 3-(2-benzylpyrazol-3-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-methylurea
• Synonyms: N'-(1-benzyl-1H-pyrazol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6557002
• LogD (pH = 7.4): 2.6591606
• Log P: 2.6592054
• Molar Refractivity: 119.5576 cm^3
• Polarizability: 39.95799 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -4.31
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7