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

• ChemBase编号: 460014
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1cnccc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C21H30N6O/c28-21(18-6-2-1-3-7-18)23-11-8-19-24-25-20-9-12-26(13-14-27(19)20)16-17-5-4-10-22-15-17/h4-5,10,15,18H,1-3,6-9,11-14,16H2,(H,23,28)
• InChIKey: OAQCWOIZNSHCBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(pyridin-3-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-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[7-(3-pyridinylmethyl)-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: 15.459923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4103296
• LogD (pH = 7.4): 0.36004627
• Log P: 1.0731484
• 摩尔折射率: 110.3273 cm^3
• 极化性: 41.857113 Å^3
• 极化表面积: 75.94 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: -0.37
• LOG S: -3.53
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6