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

• ChemBase编号: 671345
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(n2c(nn1)CCN(Cc1sc(cc1)C)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: O=C(C1CCOCC1)NC(c1nnc2n1CCN(CC2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H29N5O2S/c1-14-3-4-17(28-14)13-24-8-5-18-22-23-19(25(18)10-9-24)15(2)21-20(26)16-6-11-27-12-7-16/h3-4,15-16H,5-13H2,1-2H3,(H,21,26)
• InChIKey: ZIJBJRBLGGDNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methyl-2-thienyl)methyl]-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: 12.922743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.270895
• LogD (pH = 7.4): 0.49768886
• Log P: 1.488818
• 摩尔折射率: 111.7734 cm^3
• 极化性: 42.054066 Å^3
• 极化表面积: 72.28 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: -0.27
• LOG S: -3.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5