N-(1-{7-[2-(cyclohex-1-en-1-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

• ChemBase编号: 557721
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(n2c(nn1)CCN(C(=O)CC1=CCCCC1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)CC1=CCCCC1)C(C)C
• InChI: InChI=1S/C21H33N5O2/c1-4-18(27)22-20(15(2)3)21-24-23-17-10-11-25(12-13-26(17)21)19(28)14-16-8-6-5-7-9-16/h8,15,20H,4-7,9-14H2,1-3H3,(H,22,27)
• InChIKey: UXIAXANGSDANMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[2-(cyclohex-1-en-1-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• IUPAC传统名: N-(1-{7-[2-(cyclohex-1-en-1-yl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• 别名: N-{1-[7-(1-cyclohexen-1-ylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.867248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.495995
• LogD (pH = 7.4): 1.4960446
• Log P: 1.4960465
• 摩尔折射率: 110.9849 cm^3
• 极化性: 41.97793 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -4.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4