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

• ChemBase编号: 369231
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1occc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C20H29N5O2/c26-20(16-5-2-1-3-6-16)21-10-8-18-22-23-19-9-11-24(12-13-25(18)19)15-17-7-4-14-27-17/h4,7,14,16H,1-3,5-6,8-13,15H2,(H,21,26)
• InChIKey: MGGLNBUNFQNQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[7-(2-furylmethyl)-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: 15.307236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8640702
• LogD (pH = 7.4): 0.8510177
• Log P: 1.3510674
• 摩尔折射率: 104.8751 cm^3
• 极化性: 39.635002 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.4
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6