5-(methoxymethyl)-N-[(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 568484
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C(C)C)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H31N5O3/c1-17(2)19-6-4-18(5-7-19)15-28-11-10-22-26-27-23(29(22)13-12-28)14-25-24(30)21-9-8-20(32-21)16-31-3/h4-9,17H,10-16H2,1-3H3,(H,25,30)
• InChIKey: WMFXJMDAHIMTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-({7-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(4-isopropylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62685466
• LogD (pH = 7.4): 1.142855
• Log P: 1.8955139
• 摩尔折射率: 125.2794 cm^3
• 极化性: 46.669827 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.84
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6