1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea

• ChemBase ID: 431357
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(c(c(nn1C)C)c1ccc(cc1)OC)NC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn(c1NC(=O)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C20H24N6O2/c1-12-18(13-7-9-14(28-3)10-8-13)19(26(2)25-12)22-20(27)21-11-17-15-5-4-6-16(15)23-24-17/h7-10H,4-6,11H2,1-3H3,(H,23,24)(H2,21,22,27)
• InChIKey: MCEBOZVTWQRUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]urea
• Synonyms: N-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175656
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.120663
• LogD (pH = 7.4): 2.1210644
• Log P: 2.1210701
• Molar Refractivity: 119.5325 cm^3
• Polarizability: 41.18013 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.96
• LOG S: -4.5
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 5