N-{2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}pyridine-2-carboxamide

• ChemBase编号: 434042
• 分子式: C25H30N6O2S
• 平均质量: 478.6097
• 单一同位素质量: 478.21509523
• SMILES: c1(n2c(nn1)CCN(C(=O)c1scc3c1CCCC3)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)c1scc2c1CCCC2)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C25H30N6O2S/c1-16(2)21(27-24(32)19-9-5-6-11-26-19)23-29-28-20-10-12-30(13-14-31(20)23)25(33)22-18-8-4-3-7-17(18)15-34-22/h5-6,9,11,15-16,21H,3-4,7-8,10,12-14H2,1-2H3,(H,27,32)
• InChIKey: UMXIOPRRRNNFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}pyridine-2-carboxamide
• 别名: N-{2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.013596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.140581
• LogD (pH = 7.4): 3.1406386
• Log P: 3.1406488
• 摩尔折射率: 132.9149 cm^3
• 极化性: 49.406677 Å^3
• 极化表面积: 93.01 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: 2.45
• LOG S: -6.49
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4