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

• ChemBase编号: 523775
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)CC(CC)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H28FN5O/c1-3-15(2)14-25-11-9-19-24-23-18(26(19)13-12-25)8-10-22-20(27)16-4-6-17(21)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,27)
• InChIKey: ABLGZZWRNWBPKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96220374
• LogD (pH = 7.4): 0.7056445
• Log P: 2.1385937
• 摩尔折射率: 105.9015 cm^3
• 极化性: 39.258575 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.53
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6