3-(pyridin-3-yl)-N-{[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]methyl}propanamide

• ChemBase编号: 619365
• 分子式: C24H28N6O2S
• 平均质量: 464.58312
• 单一同位素质量: 464.19944517
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)CCc3cnccc3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C24H28N6O2S/c31-22(8-7-17-4-3-10-25-14-17)26-15-21-28-27-20-9-11-29(12-13-30(20)21)24(32)23-19-6-2-1-5-18(19)16-33-23/h3-4,10,14,16H,1-2,5-9,11-13,15H2,(H,26,31)
• InChIKey: IZUQRGGKYVVVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-N-{[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]methyl}propanamide
• IUPAC传统名: 3-(pyridin-3-yl)-N-{[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]methyl}propanamide
• 别名: 3-(3-pyridinyl)-N-{[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]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.878762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6313053
• LogD (pH = 7.4): 1.721949
• Log P: 1.7232732
• 摩尔折射率: 128.4498 cm^3
• 极化性: 47.775944 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -5.64
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6