N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2-oxo-2-phenylacetamide

• ChemBase编号: 705675
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C(=O)c1ccccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)12-15(18-23-22-16-8-9-20-10-11-24(16)18)21-19(26)17(25)14-6-4-3-5-7-14/h3-7,13,15,20H,8-12H2,1-2H3,(H,21,26)
• InChIKey: KYPLTZHGCGVIQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.80395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6180588
• LogD (pH = 7.4): -0.079305224
• Log P: 1.3694924
• 摩尔折射率: 100.4548 cm^3
• 极化性: 38.015682 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.04
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6