N-{3-methyl-1-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}pyridine-3-carboxamide

• ChemBase编号: 493533
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c1(n2c(nn1)CCN(Cc1sccc1)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccs1)NC(=O)c1cccnc1)C
• InChI: InChI=1S/C22H28N6OS/c1-16(2)13-19(24-22(29)17-5-3-8-23-14-17)21-26-25-20-7-9-27(10-11-28(20)21)15-18-6-4-12-30-18/h3-6,8,12,14,16,19H,7,9-11,13,15H2,1-2H3,(H,24,29)
• InChIKey: CQNWNUOAQGTHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}pyridine-3-carboxamide
• IUPAC传统名: N-{3-methyl-1-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}pyridine-3-carboxamide
• 别名: N-{3-methyl-1-[7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.786888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27604416
• LogD (pH = 7.4): 1.5021152
• Log P: 2.3125637
• 摩尔折射率: 120.1536 cm^3
• 极化性: 45.101414 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.38
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6