[1-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 393056
• Molecular Formular: C17H29N7
• Molecular Mass: 331.45906
• Monoisotopic Mass: 331.24844396
• SMILES: n1nc(cn1CC1CCN(CC1)CCCn1nc(cc1C)C)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H29N7/c1-14-10-15(2)24(20-14)7-3-6-22-8-4-16(5-9-22)12-23-13-17(11-18)19-21-23/h10,13,16H,3-9,11-12,18H2,1-2H3
• InChIKey: GQRJYPMSNMMPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-({1-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: 1-[1-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.571069
• LogD (pH = 7.4): -2.5225067
• Log P: 0.33534938
• Molar Refractivity: 119.1377 cm^3
• Polarizability: 36.762367 Å^3
• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -2.02
• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 7