2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 618925
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCn1cnnc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C18H23N7O2/c1-23-16-4-3-13(17(27)19-6-2-7-24-11-20-21-12-24)9-15(16)22-18(23)25-8-5-14(26)10-25/h3-4,9,11-12,14,26H,2,5-8,10H2,1H3,(H,19,27)/t14-/m0/s1
• InChIKey: YEXQITQMDGRMQI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442819
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5470961
• LogD (pH = 7.4): -0.3881702
• Log P: -0.38567486
• Molar Refractivity: 103.6232 cm^3
• Polarizability: 38.70182 Å^3
• Polar Surface Area: 101.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -2.48
• Polar Surface Area: 101.1 Å^2
• Rotatable Bonds: 6