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

• ChemBase编号: 414792
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: n12c(nnc1CCN(C(=O)c1[nH]c3c(c1)cc(cc3)C)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H26N6O3/c1-14-2-3-17-16(10-14)11-18(24-17)22(30)27-6-4-19-25-26-20(28(19)8-7-27)12-23-21(29)15-5-9-31-13-15/h2-3,10-11,15,24H,4-9,12-13H2,1H3,(H,23,29)
• InChIKey: PSSCSKGVQOMOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-methyl-1H-indole-2-carbonyl)-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-(5-methyl-1H-indole-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-({7-[(5-methyl-1H-indol-2-yl)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: 12.472344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.038625445
• LogD (pH = 7.4): -0.038573366
• Log P: -0.038569428
• 摩尔折射率: 116.9126 cm^3
• 极化性: 44.533104 Å^3
• 极化表面积: 105.14 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: 2
• Log P: -0.81
• LOG S: -4.59
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 4