N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 745290
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1ccc(CN2[C@@H](COC)CCC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1Cc1ccc(cc1)C(=O)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-13-19-18(21-22(13)2)20-17(24)15-8-6-14(7-9-15)11-23-10-4-5-16(23)12-25-3/h6-9,16H,4-5,10-12H2,1-3H3,(H,20,21,24)/t16-/m1/s1
• InChIKey: XUHXNCLNECULIU-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(dimethyl-1,2,4-triazol-3-yl)-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Log P: 1.9683076
• Molar Refractivity: 110.8531 cm^3
• Polarizability: 36.77666 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.998214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1819345
• LogD (pH = 7.4): 0.4531396

供应商提供(Chembridge)

• Log P: 1.82
• LOG S: -3.26
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1