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

• ChemBase编号: 553372
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: n12c(nnc1CCN(Cc1c(ccs1)C)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1sccc1C)C)CCc1ccccc1
• InChI: InChI=1S/C23H29N5OS/c1-17-11-15-30-20(17)16-27-12-10-21-25-26-23(28(21)14-13-27)18(2)24-22(29)9-8-19-6-4-3-5-7-19/h3-7,11,15,18H,8-10,12-14,16H2,1-2H3,(H,24,29)
• InChIKey: MKKXQXYHBZGIAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31980568
• LogD (pH = 7.4): 2.0669658
• Log P: 3.2142813
• 摩尔折射率: 122.3305 cm^3
• 极化性: 46.119694 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7