1-[1-(3-aminopropyl)-1H-1,2,3-triazole-4-carbonyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 723438
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: c1(nnn(c1)CCCN)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: NCCCn1nnc(c1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H30N6O2/c1-13(2)16-12-22(9-6-17(25)24(16)10-14-4-5-14)18(26)15-11-23(21-20-15)8-3-7-19/h11,13-14,16H,3-10,12,19H2,1-2H3
• InChIKey: NVVRTBUEDDXHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-aminopropyl)-1H-1,2,3-triazole-4-carbonyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[1-(3-aminopropyl)-1,2,3-triazole-4-carbonyl]-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 1-{[1-(3-aminopropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7902951
• LogD (pH = 7.4): -2.4293
• Log P: 0.23557685
• Molar Refractivity: 110.4204 cm^3
• Polarizability: 37.96372 Å^3
• Polar Surface Area: 97.35 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: -0.96
• LOG S: -2.33
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 7