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

• ChemBase编号: 678633
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12c(nnc1CCN(C(=O)CN1C(=O)CCCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)CN1CCCCC1=O
• InChI: InChI=1S/C19H24N6O2/c26-18-5-1-2-8-24(18)14-19(27)23-9-6-16-21-22-17(25(16)11-10-23)12-15-4-3-7-20-13-15/h3-4,7,13H,1-2,5-6,8-12,14H2
• InChIKey: JIBRVDPGQMWTRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.459082
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2025101
• LogD (pH = 7.4): -1.0478573
• Log P: -1.0453578
• 摩尔折射率: 101.1992 cm^3
• 极化性: 37.974655 Å^3
• 极化表面积: 84.22 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: 0
• Log P: -0.69
• LOG S: -1.31
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4