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

• ChemBase编号: 313542
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H30FN5O/c1-16(2)8-11-26-12-9-20-25-24-19(27(20)14-13-26)7-10-23-21(28)15-17-3-5-18(22)6-4-17/h3-6,16H,7-15H2,1-2H3,(H,23,28)
• InChIKey: LDRIJXRPSNABCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.828494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97683114
• LogD (pH = 7.4): 0.7318844
• Log P: 2.0408053
• 摩尔折射率: 110.0299 cm^3
• 极化性: 41.307148 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7