(2E)-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 545913
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: n12c(nnc1C)CCN(C(=O)/C=C/c1sccc1)CC2
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C)/C=C/c1cccs1
• InChI: InChI=1S/C14H16N4OS/c1-11-15-16-13-6-7-17(8-9-18(11)13)14(19)5-4-12-3-2-10-20-12/h2-5,10H,6-9H2,1H3/b5-4+
• InChIKey: UNINGECIHLTDSL-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 3-methyl-7-[(2E)-3-(2-thienyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -3.66

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81964815
• LogD (pH = 7.4): 0.8203151
• Log P: 0.82032365
• 摩尔折射率: 80.7438 cm^3
• 极化性: 29.501669 Å^3
• 极化表面积: 51.02 Å^2