N-(2-{7-[3-(1H-indol-3-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

• ChemBase编号: 708247
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)CCc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H34N6O2/c33-25(11-10-20-18-28-22-9-5-4-8-21(20)22)31-15-13-24-30-29-23(32(24)17-16-31)12-14-27-26(34)19-6-2-1-3-7-19/h4-5,8-9,18-19,28H,1-3,6-7,10-17H2,(H,27,34)
• InChIKey: DLBDPOXAHSNAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[3-(1H-indol-3-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{7-[3-(1H-indol-3-yl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{7-[3-(1H-indol-3-yl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.375846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1708298
• LogD (pH = 7.4): 2.1709113
• Log P: 2.1709125
• 摩尔折射率: 132.5522 cm^3
• 极化性: 51.47787 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 0.26
• LOG S: -6.06
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7