3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]urea

• ChemBase ID: 316953
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H27N5O/c27-21(22-13-15-25-14-11-18-8-4-5-9-19(18)25)24-20-10-12-23-26(20)16-17-6-2-1-3-7-17/h1-2,4-5,8-10,12,17H,3,6-7,11,13-16H2,(H2,22,24,27)
• InChIKey: YCNWRESXDDBPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]urea
• IUPAC Traditional name: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(2,3-dihydroindol-1-yl)ethyl]urea
• Synonyms: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.333194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.312913
• LogD (pH = 7.4): 3.320159
• Log P: 3.3202527
• Molar Refractivity: 121.3399 cm^3
• Polarizability: 40.445217 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.89
• LOG S: -5.19
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6