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

• ChemBase编号: 498833
• 分子式: C28H39N5O3
• 平均质量: 493.64096
• 单一同位素质量: 493.30529013
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)C(C)C)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C)CC(C)C
• InChI: InChI=1S/C28H39N5O3/c1-19(2)16-24(29-28(34)25-11-10-23(36-25)18-35-5)27-31-30-26-12-13-32(14-15-33(26)27)17-21-6-8-22(9-7-21)20(3)4/h6-11,19-20,24H,12-18H2,1-5H3,(H,29,34)
• InChIKey: UIJARWJGDONLCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2505807
• LogD (pH = 7.4): 3.0149884
• Log P: 3.7183883
• 摩尔折射率: 143.4469 cm^3
• 极化性: 54.025383 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.0
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7