3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase ID: 741510
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)Nc1cc(CN2CCCCC2)ccc1)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H33N5O/c1-18-15-19(2)27(24-18)14-8-11-25(3)22(28)23-21-10-7-9-20(16-21)17-26-12-5-4-6-13-26/h7,9-10,15-16H,4-6,8,11-14,17H2,1-3H3,(H,23,28)
• InChIKey: YLGNPZWBOPYSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.362916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30770934
• LogD (pH = 7.4): 1.3935322
• Log P: 2.7369978
• Molar Refractivity: 127.6748 cm^3
• Polarizability: 43.63842 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.48
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7