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

• ChemBase编号: 439084
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CO)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: OCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C26H35N5O3/c1-17(2)11-23(27-26(33)20-13-18(3)12-19(4)14-20)25-29-28-24-7-8-30(9-10-31(24)25)15-21-5-6-22(16-32)34-21/h5-6,12-14,17,23,32H,7-11,15-16H2,1-4H3,(H,27,33)
• InChIKey: ZWLTZDHQWYPZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[5-(hydroxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3,5-dimethylbenzamide
• IUPAC传统名: N-[1-(7-{[5-(hydroxymethyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3,5-dimethylbenzamide
• 别名: N-[1-(7-{[5-(hydroxymethyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.707262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8761092
• LogD (pH = 7.4): 2.5091043
• Log P: 2.8570955
• 摩尔折射率: 134.5873 cm^3
• 极化性: 50.19232 Å^3
• 极化表面积: 96.42 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: 2
• Log P: 2.18
• LOG S: -5.53
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 7