2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridin-3-ol

• ChemBase编号: 530699
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-16-7-4-11-21-19(16)20(27)24-12-10-18-23-22-17(25(18)14-13-24)9-8-15-5-2-1-3-6-15/h1-7,11,26H,8-10,12-14H2
• InChIKey: UDZDWVVFPCJLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridin-3-ol
• 别名: 2-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.521708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1911113
• LogD (pH = 7.4): 1.9585032
• Log P: 2.195706
• 摩尔折射率: 102.8831 cm^3
• 极化性: 38.176655 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4