1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 841905
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(n[nH]c2)CC)CC1)CN1CCCC1)C
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-3-16-15(12-20-21-16)19(27)26-10-6-14(7-11-26)18-23-22-17(24(18)2)13-25-8-4-5-9-25/h12,14H,3-11,13H2,1-2H3,(H,20,21)
• InChIKey: AFCMPFUXQRRXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.53325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1653115
• LogD (pH = 7.4): 0.21330766
• Log P: 0.36521024
• Molar Refractivity: 107.5509 cm^3
• Polarizability: 39.372868 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.38
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5