N-{[7-(2-cyclohexylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 324055
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: n12c(nnc1CCN(C(=O)CC1CCCCC1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C20H31N5O3/c26-19(12-15-4-2-1-3-5-15)24-8-6-17-22-23-18(25(17)10-9-24)13-21-20(27)16-7-11-28-14-16/h15-16H,1-14H2,(H,21,27)
• InChIKey: ZNKBSMHTQZBQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-cyclohexylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[7-(2-cyclohexylacetyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[7-(2-cyclohexylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.998278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12288105
• LogD (pH = 7.4): -0.12282635
• Log P: -0.12282467
• 摩尔折射率: 106.0142 cm^3
• 极化性: 40.38405 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -3.43
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5