1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 547848
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)Cc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2CCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O/c27-21(16-18-8-11-22-12-9-18)25-13-10-20-24-23-19(26(20)15-14-25)7-6-17-4-2-1-3-5-17/h1-5,8-9,11-12H,6-7,10,13-16H2
• InChIKey: IITSLFZPMFTCBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3297311
• LogD (pH = 7.4): 1.4418954
• Log P: 1.4435861
• 摩尔折射率: 105.3256 cm^3
• 极化性: 39.60493 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5