[1-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 710445
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1(ncc(c1)CN1CC(CC1)CN)c1ccc(cc1)C(C)C
• Canonical SMILES: NCC1CCN(C1)Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H26N4/c1-14(2)17-3-5-18(6-4-17)22-13-16(10-20-22)12-21-8-7-15(9-19)11-21/h3-6,10,13-15H,7-9,11-12,19H2,1-2H3
• InChIKey: RPPKMUAQNWPARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: (1-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
• Synonyms: 1-(1-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7546117
• LogD (pH = 7.4): -0.6059299
• Log P: 2.514237
• Molar Refractivity: 92.6532 cm^3
• Polarizability: 36.273552 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -2.45
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 5