N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide

• ChemBase编号: 350799
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: c1(n2c(nn1)CCN(C(=O)C1=CCCC1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)C1=CCCC1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C21H34N6O2/c1-15(2)13-17(22-19(28)14-25(3)4)20-24-23-18-9-10-26(11-12-27(18)20)21(29)16-7-5-6-8-16/h7,15,17H,5-6,8-14H2,1-4H3,(H,22,28)
• InChIKey: MUXPBLDGLVJKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• IUPAC传统名: N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• 别名: N~1~-{1-[7-(1-cyclopenten-1-ylcarbonyl)-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: 12.744697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3157982
• LogD (pH = 7.4): 0.32191563
• Log P: 0.67642117
• 摩尔折射率: 115.3148 cm^3
• 极化性: 43.5067 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -3.56
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5