2-(dimethylamino)-N-(1-{7-[(2E)-3-(4-fluorophenyl)prop-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: 402497
• 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/c1ccc(F)cc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)/C=C/c1ccc(cc1)F)NC(=O)CN(C)C)C
• InChI: InChI=1S/C24H33FN6O2/c1-17(2)15-20(26-22(32)16-29(3)4)24-28-27-21-11-12-30(13-14-31(21)24)23(33)10-7-18-5-8-19(25)9-6-18/h5-10,17,20H,11-16H2,1-4H3,(H,26,32)/b10-7+
• InChIKey: RAOVJTJSXCVYOQ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-{7-[(2E)-3-(4-fluorophenyl)prop-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-[(2E)-3-(4-fluorophenyl)prop-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-[(2E)-3-(4-fluorophenyl)-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: 12.794647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33298483
• LogD (pH = 7.4): 1.3047287
• Log P: 1.6592338
• 摩尔折射率: 128.4703 cm^3
• 极化性: 48.041885 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: 1.38
• LOG S: -4.62
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6