1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 376240
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(n(nc(c1)C)C)NC(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cn1nc(cc1NC(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C14H20N4O/c1-9-5-13(18(2)17-9)16-14(19)15-8-12-7-10-3-4-11(12)6-10/h3-5,10-12H,6-8H2,1-2H3,(H2,15,16,19)/t10-,11+,12+/m1/s1
• InChIKey: ZPDGFQCWQGMFQU-WOPDTQHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
• Synonyms: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-(1,3-dimethyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3532915
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1671296
• LogD (pH = 7.4): 1.1677054
• Log P: 1.1677132
• Molar Refractivity: 86.7982 cm^3
• Polarizability: 27.876108 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.25
• LOG S: -3.02
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3