1-[2-(azepan-1-yl)-2-phenylethyl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 636120
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C20H29N5O/c1-16-18(15-24(2)23-16)22-20(26)21-14-19(17-10-6-5-7-11-17)25-12-8-3-4-9-13-25/h5-7,10-11,15,19H,3-4,8-9,12-14H2,1-2H3,(H2,21,22,26)
• InChIKey: BATIRQNYIQFPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(azepan-1-yl)-2-phenylethyl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC Traditional name: 1-[2-(azepan-1-yl)-2-phenylethyl]-3-(1,3-dimethylpyrazol-4-yl)urea
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-N'-(1,3-dimethyl-1H-pyrazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3615511
• LogD (pH = 7.4): 1.2948468
• Log P: 2.7581365
• Molar Refractivity: 117.0342 cm^3
• Polarizability: 39.95504 Å^3
• Polar Surface Area: 62.19 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: 3.45
• LOG S: -4.74
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5