3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]urea

• ChemBase ID: 378779
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H22N4O2/c23-18(21-17-9-10-20-22(17)12-13-5-6-13)19-11-15-8-7-14-3-1-2-4-16(14)24-15/h1-4,9-10,13,15H,5-8,11-12H2,(H2,19,21,23)/t15-/m1/s1
• InChIKey: ATGYZEFKFFYAGM-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]urea
• IUPAC Traditional name: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]urea
• Synonyms: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5870223
• LogD (pH = 7.4): 2.5870876
• Log P: 2.5870888
• Molar Refractivity: 102.7261 cm^3
• Polarizability: 34.710434 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -4.18
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5