N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 493821
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H27N7O/c1-14-20-7-8-24(14)13-18(4-5-18)12-21-17(26)16-11-25(23-22-16)10-15-3-2-6-19-9-15/h7-8,11,15,19H,2-6,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: JXLLVYNLPOXYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.741312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.019141
• LogD (pH = 7.4): -2.7784214
• Log P: 0.075005755
• Molar Refractivity: 110.0008 cm^3
• Polarizability: 37.549484 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -3.04
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7