2-(dimethylamino)-N-(1-{7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

• ChemBase编号: 628802
• 分子式: C24H33FN6O2
• 平均质量: 456.5562232
• 单一同位素质量: 456.26490255
• SMILES: c1(n2c(nn1)CCN(C(=O)/C(=C/c1ccccc1)/F)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)/C(=C/c1ccccc1)/F)NC(=O)CN(C)C)C
• InChI: InChI=1S/C24H33FN6O2/c1-17(2)14-20(26-22(32)16-29(3)4)23-28-27-21-10-11-30(12-13-31(21)23)24(33)19(25)15-18-8-6-5-7-9-18/h5-9,15,17,20H,10-14,16H2,1-4H3,(H,26,32)/b19-15-
• InChIKey: AWQBTNUVMIIDMF-CYVLTUHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-{7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-{7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N~1~-(1-{7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.278746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54807574
• LogD (pH = 7.4): 1.0896238
• Log P: 1.4441415
• 摩尔折射率: 128.4568 cm^3
• 极化性: 48.07689 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.16
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6