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

• ChemBase编号: 387128
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1ncc(C(=O)C)cc1)CC2
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16(27)18-8-10-19(22-15-18)25-12-11-21-24-23-20(26(21)14-13-25)9-7-17-5-3-2-4-6-17/h2-6,8,10,15H,7,9,11-14H2,1H3
• InChIKey: IYRIGOQGNZIGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.073763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.288203
• LogD (pH = 7.4): 2.4235332
• Log P: 2.4255772
• 摩尔折射率: 107.5473 cm^3
• 极化性: 39.434322 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: 2.19
• LOG S: -3.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5