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

• ChemBase编号: 504465
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(n2c(nn1)CCN(CC2)CC(CC)CC)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C)CC
• InChI: InChI=1S/C20H35N5O2/c1-4-16(5-2)14-24-9-6-18-22-23-19(25(18)11-10-24)15(3)21-20(26)17-7-12-27-13-8-17/h15-17H,4-14H2,1-3H3,(H,21,26)
• InChIKey: WUKGHTMBSPYVLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.034551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7953287
• LogD (pH = 7.4): -0.14876205
• Log P: 1.3390433
• 摩尔折射率: 108.1608 cm^3
• 极化性: 41.229725 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5