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

• ChemBase编号: 709086
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)C)C)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H29N5O3/c1-16-10-17(2)12-18(11-16)14-27-7-6-21-25-26-22(28(21)9-8-27)13-24-23(29)20-5-4-19(31-20)15-30-3/h4-5,10-12H,6-9,13-15H2,1-3H3,(H,24,29)
• InChIKey: YHCZFRFMNTUNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[(3,5-dimethylphenyl)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-(3,5-dimethylbenzyl)-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): -0.8218707
• LogD (pH = 7.4): 0.94583327
• Log P: 1.6773475
• 摩尔折射率: 121.171 cm^3
• 极化性: 44.75819 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.65
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6