{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 838038
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNCC1(CC1)Cn1cncc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCC1(CC1)Cn1cncc1)C
• InChI: InChI=1S/C16H23N5/c1-3-7-21-10-15(14(2)19-21)9-18-11-16(4-5-16)12-20-8-6-17-13-20/h3,6,8,10,13,18H,1,4-5,7,9,11-12H2,2H3
• InChIKey: XAKJBVPZNAUWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: {[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3516064
• LogD (pH = 7.4): -0.5765924
• Log P: 1.2969106
• Molar Refractivity: 95.7266 cm^3
• Polarizability: 32.352413 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -1.38
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8