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

• ChemBase编号: 389796
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C1(C(C1C(=O)N1CCc2n(c(nn2)CNC(=O)C2COCC2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1CCOC1)NCc1nnc2n1CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C20H31N5O3/c1-19(2)16(20(19,3)4)18(27)24-7-5-14-22-23-15(25(14)9-8-24)11-21-17(26)13-6-10-28-12-13/h13,16H,5-12H2,1-4H3,(H,21,26)
• InChIKey: DYTHJNXRPQRGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-({7-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-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: 12.845083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47105685
• LogD (pH = 7.4): -0.4710018
• Log P: -0.47099972
• 摩尔折射率: 105.6835 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.77
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4