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

• ChemBase编号: 694582
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n12c(nnc1CCN(C(=O)CC1NCCOC1)CC2)C(C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C)C)CC1NCCOC1
• InChI: InChI=1S/C15H25N5O2/c1-11(2)15-18-17-13-3-5-19(6-7-20(13)15)14(21)9-12-10-22-8-4-16-12/h11-12,16H,3-10H2,1-2H3
• InChIKey: KJOOPPCTJYXAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC传统名: 1-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(morpholin-3-yl)ethanone
• 别名: 3-isopropyl-7-(3-morpholinylacetyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.910811
• LogD (pH = 7.4): -1.1938581
• Log P: -0.6217377
• 摩尔折射率: 84.2175 cm^3
• 极化性: 32.127537 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.66
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3