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

• ChemBase编号: 833107
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1cc(O)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)10-16(19-23-22-17-6-7-20-8-9-24(17)19)21-18(26)12-14-4-3-5-15(25)11-14/h3-5,11,13,16,20,25H,6-10,12H2,1-2H3,(H,21,26)
• InChIKey: DZYHNNQXIBVQAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.557781
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8391514
• LogD (pH = 7.4): -0.35249528
• Log P: 0.78947264
• 摩尔折射率: 101.5456 cm^3
• 极化性: 38.568363 Å^3
• 极化表面积: 92.07 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: 3
• Log P: 0.72
• LOG S: -1.84
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6