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}-3-methylbutyl)-3,5-dimethylbenzamide

• ChemBase编号: 597680
• 分子式: C28H39N5O2
• 平均质量: 477.64156
• 单一同位素质量: 477.31037551
• SMILES: c1(n2c(nn1)CCN(C(=O)CC1=CCCCC1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)CC1=CCCCC1)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C28H39N5O2/c1-19(2)14-24(29-28(35)23-16-20(3)15-21(4)17-23)27-31-30-25-10-11-32(12-13-33(25)27)26(34)18-22-8-6-5-7-9-22/h8,15-17,19,24H,5-7,9-14,18H2,1-4H3,(H,29,35)
• InChIKey: QLZMPEQIYJDWDC-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}-3-methylbutyl)-3,5-dimethylbenzamide
• 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}-3-methylbutyl)-3,5-dimethylbenzamide
• 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]-3-methylbutyl}-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.04867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.043091
• LogD (pH = 7.4): 4.0431423
• Log P: 4.043143
• 摩尔折射率: 141.7889 cm^3
• 极化性: 53.030556 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -7.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6