3-fluoro-N-({7-[(2E)-4-methylpent-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase编号: 527050
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: n12c(nnc1CCN(C(=O)/C=C/C(C)C)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: CC(/C=C/C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C20H24FN5O2/c1-14(2)6-7-19(27)25-9-8-17-23-24-18(26(17)11-10-25)13-22-20(28)15-4-3-5-16(21)12-15/h3-7,12,14H,8-11,13H2,1-2H3,(H,22,28)/b7-6+
• InChIKey: XCOUGUKWRSKPOR-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({7-[(2E)-4-methylpent-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-({7-[(2E)-4-methylpent-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: 3-fluoro-N-({7-[(2E)-4-methyl-2-pentenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.137266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3140621
• LogD (pH = 7.4): 1.3141184
• Log P: 1.3141192
• 摩尔折射率: 106.5989 cm^3
• 极化性: 38.895283 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -6.03
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4