N-[(3S,4R)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 516388
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(nnn(c1)CCN)C(=O)N1C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N6O2/c1-13-2-4-14(5-3-13)16-10-25(11-17(16)22-19(27)15-6-7-15)20(28)18-12-26(9-8-21)24-23-18/h2-5,12,15-17H,6-11,21H2,1H3,(H,22,27)/t16-,17+/m0/s1
• InChIKey: RYAIGBQRAFYGDW-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2164972
• LogD (pH = 7.4): -1.3887522
• Log P: 0.78349876
• Molar Refractivity: 116.68 cm^3
• Polarizability: 40.098053 Å^3
• Polar Surface Area: 106.14 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: -0.83
• LOG S: -2.59
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6