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

• ChemBase编号: 481341
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C(=O)Nc1ccc(F)cc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN6O2/c1-11(2)15(16-24-23-14-7-8-20-9-10-25(14)16)22-18(27)17(26)21-13-5-3-12(19)4-6-13/h3-6,11,15,20H,7-10H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: CNCJCVPCUAQJCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.870341
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2031775
• LogD (pH = 7.4): -0.7177941
• Log P: 0.8256422
• 摩尔折射率: 100.4534 cm^3
• 极化性: 37.058193 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5