4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-(dimethyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 728286
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1ccc(CN2C[C@H]3N(CCC2)CCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCN2[C@H](C1)CCC2)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C20H28N6O/c1-15-21-20(23-24(15)2)22-19(27)17-8-6-16(7-9-17)13-25-10-4-12-26-11-3-5-18(26)14-25/h6-9,18H,3-5,10-14H2,1-2H3,(H,22,23,27)/t18-/m0/s1
• InChIKey: UHYMYRFSUYJCRW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-(dimethyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-(dimethyl-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.147457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.656125
• LogD (pH = 7.4): -1.1159117
• Log P: 1.4901688
• Molar Refractivity: 120.7251 cm^3
• Polarizability: 40.556404 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.44
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4