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

• ChemBase编号: 826777
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: n12c(nnc1CCN(Cc1sc(nc1)c1ccccc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H26N6O2S/c29-21(17-7-11-30-15-17)23-13-20-26-25-19-6-8-27(9-10-28(19)20)14-18-12-24-22(31-18)16-4-2-1-3-5-16/h1-5,12,17H,6-11,13-15H2,(H,23,29)
• InChIKey: YTNPBUQMDZESQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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-phenyl-1,3-thiazol-5-yl)methyl]-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-phenyl-1,3-thiazol-5-yl)methyl]-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: 12.947676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3935863
• LogD (pH = 7.4): 0.33850682
• Log P: 0.88865286
• 摩尔折射率: 130.6724 cm^3
• 极化性: 45.9923 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6