N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 377696
• Molecular Formular: C17H26ClN7O
• Molecular Mass: 379.88764
• Monoisotopic Mass: 379.18873617
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCCn1nc(c(c1C)Cl)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H26ClN7O/c1-11-16(18)12(2)24(22-11)9-3-8-20-17(26)15-10-25(23-21-15)14-6-4-13(19)5-7-14/h10,13-14H,3-9,19H2,1-2H3,(H,20,26)/t13-,14+
• InChIKey: CLKGBVLTMBAGMX-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0178301
• LogD (pH = 7.4): -1.7290899
• Log P: 0.8399595
• Molar Refractivity: 123.6665 cm^3
• Polarizability: 38.289505 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.82
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6