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

• ChemBase编号: 332281
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n12c(nnc1CCN(Cc1c(ccs1)C)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C20H23N5OS/c1-15-8-12-27-17(15)14-24-9-7-18-22-23-19(25(18)11-10-24)13-21-20(26)16-5-3-2-4-6-16/h2-6,8,12H,7,9-11,13-14H2,1H3,(H,21,26)
• InChIKey: YGCKQLIPFFQSOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7225896
• LogD (pH = 7.4): 1.0118625
• Log P: 2.220783
• 摩尔折射率: 109.1842 cm^3
• 极化性: 40.386467 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5