4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase ID: 666350
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)N(C)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CN(C(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)C
• InChI: InChI=1S/C18H30N6O/c1-21(2)18(25)23-11-7-14(8-12-23)17-20-19-16(24(17)15-5-6-15)13-22-9-3-4-10-22/h14-15H,3-13H2,1-2H3
• InChIKey: RJFZBJCPLAKVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• Synonyms: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6029555
• LogD (pH = 7.4): -0.20600317
• Log P: -0.04568309
• Molar Refractivity: 99.6559 cm^3
• Polarizability: 37.342846 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -2.38
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4