N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 860027
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)COc1cnccc1)C(C)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCNCC2)C(C)C)COc1cccnc1
• InChI: InChI=1S/C17H24N6O2/c1-12(2)16(17-22-21-14-5-7-18-8-9-23(14)17)20-15(24)11-25-13-4-3-6-19-10-13/h3-4,6,10,12,16,18H,5,7-9,11H2,1-2H3,(H,20,24)
• InChIKey: AEXBOTVABGFLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(pyridin-3-yloxy)acetamide
• 别名: N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.147011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.506408
• LogD (pH = 7.4): -1.9563941
• Log P: -0.41172463
• 摩尔折射率: 93.97 cm^3
• 极化性: 35.926018 Å^3
• 极化表面积: 93.96 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: 2
• Log P: 0.44
• LOG S: -2.09
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6