N-{1-[7-(but-2-ynoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3-methoxypropanamide

• ChemBase编号: 608942
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(n2c(nn1)CCN(C(=O)C#CC)CC2)C(NC(=O)CCOC)CC(C)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)C#CC)CC(C)C
• InChI: InChI=1S/C19H29N5O3/c1-5-6-18(26)23-9-7-16-21-22-19(24(16)11-10-23)15(13-14(2)3)20-17(25)8-12-27-4/h14-15H,7-13H2,1-4H3,(H,20,25)
• InChIKey: WPAYNAICPHXULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(but-2-ynoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3-methoxypropanamide
• IUPAC传统名: N-{1-[7-(but-2-ynoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3-methoxypropanamide
• 别名: N-{1-[7-(2-butynoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.64472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5701866
• LogD (pH = 7.4): 0.5702353
• Log P: 0.5702382
• 摩尔折射率: 104.2026 cm^3
• 极化性: 38.898212 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: -4.07
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6