3-(4-chloro-1H-pyrazol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase ID: 516334
• Molecular Formular: C14H19ClN6O
• Molecular Mass: 322.79326
• Monoisotopic Mass: 322.13088694
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)CCn2ncc(c2)Cl)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CCn1ncc(c1)Cl
• InChI: InChI=1S/C14H19ClN6O/c15-11-7-18-21(8-11)6-5-14(22)19-12-1-3-13(4-2-12)20-9-16-17-10-20/h7-10,12-13H,1-6H2,(H,19,22)/t12-,13-
• InChIKey: TWMQWRWXMHZIAF-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• Synonyms: 3-(4-chloro-1H-pyrazol-1-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18573245
• LogD (pH = 7.4): 0.1860058
• Log P: 0.18600932
• Molar Refractivity: 95.8172 cm^3
• Polarizability: 31.62408 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -1.86
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5