3-methoxy-N-(3-methyl-1-{7-[2-(pyridin-2-ylsulfanyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)propanamide

• ChemBase编号: 832194
• 分子式: C22H32N6O3S
• 平均质量: 460.59288
• 单一同位素质量: 460.22565991
• SMILES: c1(n2c(nn1)CCN(C(=O)CSc1ncccc1)CC2)C(NC(=O)CCOC)CC(C)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)CSc1ccccn1)CC(C)C
• InChI: InChI=1S/C22H32N6O3S/c1-16(2)14-17(24-19(29)8-13-31-3)22-26-25-18-7-10-27(11-12-28(18)22)21(30)15-32-20-6-4-5-9-23-20/h4-6,9,16-17H,7-8,10-15H2,1-3H3,(H,24,29)
• InChIKey: LZHQQJKSCNZEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(3-methyl-1-{7-[2-(pyridin-2-ylsulfanyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)propanamide
• IUPAC传统名: 3-methoxy-N-(3-methyl-1-{7-[2-(pyridin-2-ylsulfanyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)propanamide
• 别名: 3-methoxy-N-(3-methyl-1-{7-[(2-pyridinylthio)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.788195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.693837
• LogD (pH = 7.4): 0.69669765
• Log P: 0.6967358
• 摩尔折射率: 126.1235 cm^3
• 极化性: 48.059532 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -4.51
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8