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

• ChemBase编号: 317506
• 分子式: C16H16F2N4O
• 平均质量: 318.3212464
• 单一同位素质量: 318.12921759
• SMILES: n12c(nnc1C)CCN(C(=O)/C=C/c1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H16F2N4O/c1-11-19-20-15-6-7-21(8-9-22(11)15)16(23)5-3-12-2-4-13(17)14(18)10-12/h2-5,10H,6-9H2,1H3/b5-3+
• InChIKey: JHRIEAKSTQSGRT-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-difluorophenyl)-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3,4-difluorophenyl)-1-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}prop-2-en-1-one
• 别名: 7-[(2E)-3-(3,4-difluorophenyl)-2-propenoyl]-3-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1921706
• LogD (pH = 7.4): 1.1928376
• Log P: 1.1928462
• 摩尔折射率: 84.2867 cm^3
• 极化性: 30.243082 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -4.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2