N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase ID: 418965
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N[C@@H]1[C@H](CN(C1)CCOC)CCC
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)CCC)NC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H31N5O2/c1-3-7-14-12-22(10-11-25-2)13-15(14)19-18(24)17-21-20-16-8-5-4-6-9-23(16)17/h14-15H,3-13H2,1-2H3,(H,19,24)/t14-,15-/m0/s1
• InChIKey: IUQKRICCAPKWBF-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.900223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6202103
• LogD (pH = 7.4): 0.15161794
• Log P: 1.0973983
• Molar Refractivity: 99.3636 cm^3
• Polarizability: 37.357346 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.11
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7