N-{3-methyl-1-[7-(thiophen-3-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: 863166
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c1(n2c(nn1)CCN(Cc1cscc1)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cscc1)NC(=O)c1cccnc1)C
• InChI: InChI=1S/C22H28N6OS/c1-16(2)12-19(24-22(29)18-4-3-7-23-13-18)21-26-25-20-5-8-27(9-10-28(20)21)14-17-6-11-30-15-17/h3-4,6-7,11,13,15-16,19H,5,8-10,12,14H2,1-2H3,(H,24,29)
• InChIKey: RSORIAPCDYRQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[7-(thiophen-3-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-3-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-(3-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: 13.786887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19632247
• LogD (pH = 7.4): 1.5589525
• Log P: 2.1801243
• 摩尔折射率: 120.3695 cm^3
• 极化性: 45.09881 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: -4.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6